Exact Mass: 315.1601
Exact Mass Matches: 315.1601
Found 500 metabolites which its exact mass value is equals to given mass value 315.1601,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Oxycodone
Oxycodone is only found in individuals that have used or taken this drug. It is a semisynthetic derivative of codeine that acts as a narcotic analgesic more potent and addicting than codeine. [PubChem]Oxycodone acts as a weak agonist at mu, kappa, and delta opioid receptors within the central nervous system (CNS). Oxycodone primarily affects mu-type opioid receptors, which are coupled with G-protein receptors and function as modulators, both positive and negative, of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine, and noradrenaline is inhibited. Opioids such as oxycodone also inhibit the release of vasopressin, somatostatin, insulin, and glucagon. Opioids close N-type voltage-operated calcium channels (kappa-receptor agonist) and open calcium-dependent inwardly rectifying potassium channels (mu and delta receptor agonist). This results in hyperpolarization and reduced neuronal excitability. D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics
(S)-3-Hydroxy-N-methylcoclaurine
(S)-3-Hydroxy-N-methylcoclaurine is an intermediate in the biosynthesis of alkaloids (KEGG ID C05202). It is the 10th to last step in the synthesis of morphine and is converted from (s)-N-methylcoclaurine via the enzyme tyrosinase [EC:1.14.18.1]. It is then converted to (S)-reticuline. [HMDB] (S)-3-Hydroxy-N-methylcoclaurine is an intermediate in the biosynthesis of alkaloids (KEGG ID C05202). It is the 10th to last step in the synthesis of morphine and is converted from (s)-N-methylcoclaurine via the enzyme tyrosinase [EC:1.14.18.1]. It is then converted to (S)-reticuline.
Nororientaline
An isoquinoline alkaloid consisting of a tetrahydroisoquinoline core with 4-hydroxy-3-methoxybenzyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3.
Cephalotaxine
Cephalotaxlen ((-)-Cephalotaxine) is an alkaloid that can be isolated from Cephalotaxus fortunei, with antileukemic and antiviral activities. Cephalotaxlen has anti-ZIKV (Zika virus) activity[1][2][3]. Cephalotaxlen ((-)-Cephalotaxine) is an alkaloid that can be isolated from Cephalotaxus fortunei, with antileukemic and antiviral activities. Cephalotaxlen has anti-ZIKV (Zika virus) activity[1][2][3].
Neosaxitoxin
D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents > D009466 - Neuromuscular Blocking Agents Neosaxitoxin is produced by Protogonyaulax and found in shellfis D009676 - Noxae > D011042 - Poisons > D008978 - Mollusk Venoms D009676 - Noxae > D011042 - Poisons > D008387 - Marine Toxins D009676 - Noxae > D011042 - Poisons > D014688 - Venoms D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
Alizapride
D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents
Codeine N-oxide
Codeine N-oxide is found in opium poppy. Codeine N-oxide is an alkaloid from Papaver somniferum (opium poppy). Alkaloid from Papaver somniferum (opium poppy). Codeine N-oxide is found in opium poppy.
(E)-Piperolein A
(e)-piperolein a is a member of the class of compounds known as benzodioxoles. Benzodioxoles are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms (e)-piperolein a is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-piperolein a can be found in herbs and spices, which makes (e)-piperolein a a potential biomarker for the consumption of this food product. (E)-Piperolein A is found in herbs and spices. (E)-Piperolein A is a minor constituent of Piper nigrum (pepper
(±)-Pandamarine
(±)-Pandamarine is a major alkaloid from leaves of Pandanus amaryllifolius. Major alkaloid from leaves of Pandanus amaryllifolius
N-Dihydroferuloyltyramine
N-Dihydroferuloyltyramine is found in fruits. N-Dihydroferuloyltyramine is an alkaloid from stems of cherimoya (Annona cherimola). Alkaloid from stems of cherimoya (Annona cherimola). N-Dihydroferuloyltyramine is found in fruits.
Erythratine
Erythratine is found in green vegetables. Erythratine is an alkaloid from the seeds of Erythrina glauca (gallito
Mitiglinide
Mitiglinide is only found in individuals that have used or taken this drug. It is a drug for the treatment of type 2 diabetes.Mitiglinide is thought to stimulate insulin secretion by binding to and blocking ATP-sensitive K(+) (K(ATP)) channels (Kir6.2/SUR1 complex, KATP channels) in pancreatic beta-cells. Closure of potassium channels causes depolarization which stimulates calcium influx through voltage-gated calcium channels. High intracellular calcium subsequently triggers the exocytosis of insulin granules.
Alizapride
Alizapride is only found in individuals that have used or taken this drug. It is a dopamine antagonist with prokinetic and antiemetic effects used in the treatment of nausea and vomiting, including postoperative nausea and vomiting.The anti-emetic action of Alizapride is due to its antagonist activity at D2 receptors in the chemoreceptor trigger zone (CTZ) in the central nervous system (CNS)—this action prevents nausea and vomiting triggered by most stimuli. Structurally similar to metoclopramide and, therefore, shares similar other atributres related to emesis and prokinetics. D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents C78272 - Agent Affecting Nervous System > C267 - Antiemetic Agent D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents
Rotigotine
Rotigotine (Neupro) is a non-ergoline dopamine agonist indicated for the treatment of Parkinsons disease (PD) and restless legs syndrome (RLS) in Europe and the United States. It is formulated as a once-daily transdermal patch which provides a slow and constant supply of the drug over the course of 24 hours. Like other dopamine agonists, rotigotine has been shown to possess antidepressant effects and may be useful in the treatment of depression as well. Rotigotine was developed by Aderis Pharmaceuticals. In 1998, Aderis licensed worldwide development and commercialization rights for rotigotine to the German pharmaceutical company Schwarz Pharma (today a subsidiary of the Belgian company UCB S.A.). The drug has been approved by the EMEA for use in Europe in 2006 and is today being sold in several European countries. In 2007, the Neupro patch was approved by the Food and Drug Administration (FDA) as the first transdermal treatment of Parkinsons disease in the United States. However, as of 2008, Schwarz Pharma has recalled all Neupro patches in the United States and some in Europe because of problems with the delivery mechanism. Rotigotine has been authorized as a treatment for RLS since August 2008. D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists
Saxagliptin
Saxagliptin (rINN), previously identified as BMS-477118, is a new oral hypoglycemic (anti-diabetic drug) of the new dipeptidyl peptidase-4 (DPP-4) inhibitor class of drugs. It was developed by Bristol-Myers Squibb. A New Drug Application for saxagliptin in the treatment of type 2 diabetes was submitted to the FDA in June 2008. It was based on a drug development program with 8 randomized trials: 1 phase 2 dose-ranging (2.5 - 100 mg/d) study; 6 phase 3, 24-week controlled trials with additional controlled follow-up from 12 to 42 months, double-blinded throughout; and one 12-week mechanism-of-action trial with a 2-year follow-up period. In June 2008, it was announced that Onglyza would be the trade name under which saxagliptin will be marketed. A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BH - Dipeptidyl peptidase 4 (dpp-4) inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C98086 - Dipeptidyl Peptidase-4 Inhibitor D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D054795 - Incretins D007004 - Hypoglycemic Agents > D054873 - Dipeptidyl-Peptidase IV Inhibitors D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors C471 - Enzyme Inhibitor > C783 - Protease Inhibitor
N'-Hydroxysaxitoxin
N-Hydroxysaxitoxin is isolated from the crab Zosimus aeneus. Isolated from the crab Zosimus aeneus.
(6Z)-Oct-6-enedioylcarnitine
(6Z)-oct-6-enedioylcarnitine is an acylcarnitine. More specifically, it is an (6Z)-oct-6-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. (6Z)-oct-6-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine (6Z)-oct-6-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
Oct-4-enedioylcarnitine
oct-4-enedioylcarnitine is an acylcarnitine. More specifically, it is an oct-4-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. oct-4-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine oct-4-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
Oct-5-enedioylcarnitine
oct-5-enedioylcarnitine is an acylcarnitine. More specifically, it is an oct-5-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. oct-5-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine oct-5-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
(2E)-Oct-2-enedioylcarnitine
(2E)-oct-2-enedioylcarnitine is an acylcarnitine. More specifically, it is an (2E)-oct-2-enedioic acid ester of carnitine. Acylcarnitines were first discovered more than 70 year ago (PMID: 13825279). It is believed that there are more than 1000 types of acylcarnitines in the human body. The general role of acylcarnitines is to transport acyl-groups (organic acids and fatty acids) from the cytoplasm into the mitochondria so that they can be broken down to produce energy. This process is known as beta-oxidation. According to a recent review [Dambrova et al. 2021, Physiological Reviews], acylcarnitines (ACs) can be classified into 9 different categories depending on the type and size of their acyl-group: 1) short-chain ACs; 2) medium-chain ACs; 3) long-chain ACs; 4) very long-chain ACs; 5) hydroxy ACs; 6) branched chain ACs; 7) unsaturated ACs; 8) dicarboxylic ACs and 9) miscellaneous ACs. Short-chain ACs have acyl-groups with two to five carbons (C2-C5), medium-chain ACs have acyl-groups with six to thirteen carbons (C6-C13), long-chain ACs have acyl-groups with fourteen to twenty once carbons (C14-C21) and very long-chain ACs have acyl groups with more than 22 carbons. (2E)-oct-2-enedioylcarnitine is therefore classified as a medium chain AC. As a medium-chain acylcarnitine (2E)-oct-2-enedioylcarnitine is somewhat less abundant than short-chain acylcarnitines. These are formed either through esterification with L-carnitine or through the peroxisomal metabolism of longer chain acylcarnitines (PMID: 30540494). Many medium-chain acylcarnitines can serve as useful markers for inherited disorders of fatty acid metabolism. Carnitine octanoyltransferase (CrOT, EC:2.3.1.137) is responsible for the synthesis of all medium-chain (MCAC, C5-C12) and medium-length branched-chain acylcarnitines in peroxisomes (PMID: 10486279). The study of acylcarnitines is an active area of research and it is likely that many novel acylcarnitines will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered. An excellent review of the current state of knowledge for acylcarnitines is available at [Dambrova et al. 2021, Physiological Reviews].
(2R,3R,6S)-4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol
Di-deacetyl adrogolide
Indicine-N-oxide
gibberellin A12-aldehyde
Gibberellin a12-aldehyde is a member of the class of compounds known as c20-gibberellins. C20-gibberellins are gibberellins with carboxy groups in positions 7 and 18 and some also in 20, while others have an aldehyde group in the latter position. Gibberellin a12-aldehyde is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Gibberellin a12-aldehyde can be found in a number of food items such as custard apple, yellow bell pepper, giant butterbur, and java plum, which makes gibberellin a12-aldehyde a potential biomarker for the consumption of these food products.
Synribo
Cephalotaxine is a benzazepine alkaloid isolated from Cephalotaxus harringtonia. It is a benzazepine alkaloid, a benzazepine alkaloid fundamental parent, an organic heteropentacyclic compound, an enol ether, a cyclic acetal, a secondary alcohol and a tertiary amino compound. Omacetaxine is a semisynthetic cephataxine that acts as a protein translation inhibitor and is used to treated chronic myeloid leukemia that is resistant to tyrosine kinase receptor antagonists. Omacetaxine is associated with a low rate of serum enzyme elevation during therapy, but has not been linked to cases of clinically apparent liver injury with jaundice. Cephalotaxine is a natural product found in Cephalotaxus hainanensis, Cephalotaxus harringtonia, and other organisms with data available. Omacetaxine is a protein translation inhibitor and cytotoxic plant alkaloid homoharringtonine isolated from the evergreen tree Cephalotaxus, with potential antineoplastic activity. Although the exact mechanism of action has not been fully elucidated, upon administration, omacetaxine targets and binds to the 80S ribosome in eukaryotic cells and inhibits protein synthesis by interfering with chain elongation. This reduces levels of certain oncoproteins and anti-apoptotic proteins. Semisynthetic derivative of harringtonine that acts as a protein synthesis inhibitor and induces APOPTOSIS in tumor cells. It is used in the treatment of MYELOID LEUKEMIA, CHRONIC. See also: Omacetaxine Mepesuccinate (active moiety of). D000970 - Antineoplastic Agents > D000972 - Antineoplastic Agents, Phytogenic > D006248 - Harringtonines C274 - Antineoplastic Agent > C2122 - Cell Differentiating Agent > C1934 - Differentiation Inducer D004791 - Enzyme Inhibitors > D011500 - Protein Synthesis Inhibitors C274 - Antineoplastic Agent > C1931 - Antineoplastic Plant Product A benzazepine alkaloid isolated from Cephalotaxus harringtonia. C1907 - Drug, Natural Product Cephalotaxlen ((-)-Cephalotaxine) is an alkaloid that can be isolated from Cephalotaxus fortunei, with antileukemic and antiviral activities. Cephalotaxlen has anti-ZIKV (Zika virus) activity[1][2][3]. Cephalotaxlen ((-)-Cephalotaxine) is an alkaloid that can be isolated from Cephalotaxus fortunei, with antileukemic and antiviral activities. Cephalotaxlen has anti-ZIKV (Zika virus) activity[1][2][3].
(S)-3-Hydroxy-N-methylcoclaurine
An isoquinoline alkaloid having a tetrahydroisoquinoline core with 3,4-dihydroxybenzyl, methoxy and hydroxy groups at the 1-, 6- and 7-positions respectively; major species at pH 7.3.
1-(3,4-Dimethoxyphenyl)-N-((2-methoxyphenyl)methyl)propan-2-amine
5-[(E)-3-hydroxybut-1-enyl]-4-[4-[(E)-3-oxobut-1-enyl]anilino]oxolan-2-one
17-demethylsinomenine|N-demethyl-sinomenine|N-demethylsinomenine
4-(3-methoxy-4-hydroxyphenyl)-4-<2-(acetylmethylamino)ethyl>cyclohexadienone
(7Z,10S,12Z,13aS)-7,13-epoxy-2,3,9,10,11,13a-hexahydro-5,6-dimethoxy-1H-cyclodec[ij]isoquinolin-10-ol|stephalonganine A
4-[2-(Acetylmethylamino)ethyl]-4-(4-hydroxy-3-methoxyphenyl)-2,4-cyclohexadien-1-one
trans-3-isobutyl-4-[4-(3-methyl-3-butenyloxy)phenyl]pyrrolidine-2,5-dione
2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoic acid (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester|leptanthine
(R)-3-(2-hydroxy-3-methoxy-3-methylbutyl)-5-(3-methyl-1-oxo-2-butenyl)indole
Morphinan-6,14-diol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5.alpha.,6.alpha.)-
1-[(2E)-1-oxo-7-(3,4-methylenedioxy)phenylheptenyl]piperidine|piperine S
4-methoxy-1-methyl-3-(2S-acetoxy-3-ene-butyl)-2-quinolone
16-hydroxy-3beta,15-dimethoxy-erythrin-1(6)-en-2-one|Erysotinon|erysotinone
NCI60_000712
Indicine N-oxide is a natural product found in Tournefortia argentea with data available. Indicine-N-Oxide is a natural pyrrolizidine alkaloid with antineoplastic properties. Indicine-N-oxide alkylates and crosslinks DNA. (NCI04)
Rinderine N-oxide
Echinatine oxide
Lycopsamine N-oxide
Lycopsamine N-oxide is a natural product found in Symphytum officinale, Neatostema apulum, and Idea leuconoe with data available.
oxycodone
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D009294 - Narcotics D002492 - Central Nervous System Depressants > D009294 - Narcotics > D053610 - Opiate Alkaloids N - Nervous system > N02 - Analgesics > N02A - Opioids > N02AA - Natural opium alkaloids D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C67413 - Opioid Receptor Agonist D002491 - Central Nervous System Agents > D000700 - Analgesics CONFIDENCE standard compound; INTERNAL_ID 1602 IPB_RECORD: 1423; CONFIDENCE confident structure
Safranin
Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2561; CONFIDENCE confident structure
Safranine
Acquisition and generation of the data is financially supported in part by CREST/JST.
2,3-Dimethoxy-15-methyl-4b,5,6,9,8a,10-hexahydro-16-oxa-8a-aza-cyclopenta[a]phenanthren-17-one
Codeine N-Oxide
C17H21N3O3_10b-Hydroxy-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[1,2:1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
Mitiglinide
C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C98079 - Meglitinide Antidiabetic Agent A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins D007004 - Hypoglycemic Agents
Rotigotine
N - Nervous system > N04 - Anti-parkinson drugs > N04B - Dopaminergic agents > N04BC - Dopamine agonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists C78272 - Agent Affecting Nervous System > C66884 - Dopamine Agonist Rotigotine is a potent dopamine receptor agonist with Ki values of 0.71?nM, 4-15?nM, and 83?nM for the dopamine D3 receptor and D2, D5, D4 receptors and dopamine D1 receptor. Rotigotine a partial agonist of the 5-HT1A receptor, and an antagonist of the α2B-adrenergic receptor. Rotigotine can be used for parkinson's disease (PD) research[1][2][3][4].
saxagliptin
A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BH - Dipeptidyl peptidase 4 (dpp-4) inhibitors C78276 - Agent Affecting Digestive System or Metabolism > C29711 - Anti-diabetic Agent > C98086 - Dipeptidyl Peptidase-4 Inhibitor D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D054795 - Incretins D007004 - Hypoglycemic Agents > D054873 - Dipeptidyl-Peptidase IV Inhibitors D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors C471 - Enzyme Inhibitor > C783 - Protease Inhibitor
Erythratine
(±)-Pandamarine
[4-(4-fluoro-phenyl)-piperazin-1-yl]-pyridin-4-yl-acetic acid
1-BENZYL-2-(2-(1-METHYL-1H-PYRROL-2-YL)ETHYL)-1H-BENZO[D]IMIDAZOLE
2-ethylhexyl dihydrogen phosphate,2-(2-hydroxyethylamino)ethanol
(R)-3-[((tert-Butoxy)carbonyl)amino]-4-(2,5-difluorophenyl)butanoic acid
[4-(4-fluoro-phenyl)-piperazin-1-yl]-pyridin-3-yl-acetic acid
Dopamantine
C78272 - Agent Affecting Nervous System > C38149 - Antiparkinsonian Agent
N-BOC-AMINO-(1,4-DIOXA-SPIRO[4.5]DEC-8-YL)-ACETICACID
DIETHYL 2-(1-(TERT-BUTOXYCARBONYL)AZETIDIN-3-YL)MALONATE
diphenyl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
N-(3-chlorophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
N-(2-chlorophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
5,6,7,8-TETRAHYDRO-6-(PHENYLMETHYL)-4H-THIENO[2,3-D]AZEPINE-2-CARBOXYLIC ACID, ETHYL ESTER
6-[propyl(2-thiophen-3-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
METHYL (2R)-2-[(TERT-BUTOXYCARBONYL)AMINO]-3-(2,5-DIFLUOROPHENYL)PROPANOATE
(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,4-difluorophenyl)butanoic acid
3-((tert-butoxycarbonyl)amino)-4-(2,5-difluorophenyl)butanoic acid
BOC-(R)-3-AMINO-4-(3,4-DIFLUORO-PHENYL)-BUTYRIC ACID
N-(4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)METHANESULFONAMIDE
TERT-BUTYL 3-(2,2-DIMETHYL-4,6-DIOXO-1,3-DIOXAN-5-YL)-3-OXOPROPYLCARBAMATE
tert-butyl 3-(quinoxalin-2-yloxy)pyrrolidine-1-carboxylate
dibutyl hydrogen phosphate, compound with 2,2-iminodiethanol (1:1)
Methanone, (3,5-dimethyl-4-isoxazolyl)[4-(3-methoxyphenyl)-1-piperazinyl]-
TERT-BUTYL 3-OXO-2-PHENYL-2,3,4,5-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-6(7H)-CARBOXYLATE
TERT-BUTYL 5-(4-METHYLPIPERAZIN-1-YL)-1H-INDOLE-1-CARBOXYLATE
Moxisylyte hydrochloride
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D013565 - Sympatholytics D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents > D008916 - Miotics D002317 - Cardiovascular Agents > D014665 - Vasodilator Agents Moxisylyte (hydrochloride) is (alpha 1-blocker) antagonist, it can vasodilates cerebral vessels without reducing blood pressure. It is also used locally in the eye to reverse the mydriasis caused by phenylephrine and other sympathomimetic agents. [1][2]
Morphinan-6,10-diol,7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5a,6a)-
Ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
(S)-3-((tert-butoxycarbonyl)amino)-3-(naphthalen-2-yl)propanoic acid
2-((tert-butoxycarbonyl)amino)-3-(naphthalen-1-yl)propanoic acid
DIETHYL 1,5-DIMETHYL-3-PHENYL-1H-PYRROLE-2,4-DICARBOXYLATE
(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
N-(4-chlorophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
Doxepin hydrochloride
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent > C94727 - Tricyclic Antidepressant D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents D018377 - Neurotransmitter Agents > D018494 - Histamine Agents > D006633 - Histamine Antagonists D000890 - Anti-Infective Agents > D000935 - Antifungal Agents Doxepin hydrochloride is an orally active tricyclic antidepressant agent. Doxepin hydrochloride is a potent and selective histamine receptor H1 antagonist. Doxepin hydrochloride is also a potent CYP450 inhibitor and significantly inhibits CYP450 2C19 and 1A2[1][2]. Doxepin inhibits reuptake of serotonin and norepinephrine as a tricyclic antidepressant[3].. Doxepin has therapeutic effects in atopic dermatitis，chronic urticarial，can improve cognitive processes， protect central nervous system[4].. Doxepin has also been proposed as a protective factor against oxidative stress[5]..
Boc-(S)-3-amino-4-(3,4-difluoro-phenyl)-butyric acid
6-chloro-N-cyclopentyl-5-(4-ethylphenyl)-2-methylpyrimidin-4-amine
N-(3-TriethylamMoniumpropyl)-4-Methylpyridinium dibromide
1-(9,10-DIHYDROANTHRACEN-9-YL)-3-(DIMETHYLAMINO)PROPAN-1-ONE HYDROCHLORIDE
(2E)-2-(1,3-BENZOTHIAZOL-2-YL)-3-[4-(DIMETHYLAMINO)PHENYL]ACRYLONITRILE
Benzenamine,N-[(4-methoxyphenyl)methylene]-4-(2-phenyldiazenyl)-
(1R,3R,5R)-2-[(2R)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
Trofinetide
C78272 - Agent Affecting Nervous System Trofinetide (NNZ-2566), a synthetic analogue of the endogenous N-terminus tripeptide, Glycine-Proline-Glutamate (GPE), has been shown to be neuroprotective in animal models of brain injury.
8-CHLORO-6,11-DIHYDRO-11-(4-PIPERIDINYLIDENE)-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDINE-D5
3-Fluoro-4-propyl-[1,1:4,1-terphenyl]-4-carbonitrile
2-(3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)propyl)isoindoline-1,3-dione
5-Amino-1-Boc-3,4,5,6-tetrahydro-2H-[2,4]bipyridinyl hydrochloride
(R)-5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-amine
Tert-Butyl 5-Methyl-3-Oxo-2,3-Dihydrospiro[Indene-1,4-Piperidine]-1-Carboxylate
1-(1-Ethoxycarbonyl-4-piperidinyl)-4-phenyl-4-imidazolin-2-one
TERT-BUTYL 4-OXO-3,4-DIHYDRO-2H-SPIRO[NAPHTHALENE-1,4-PIPERIDINE]-1-CARBOXYLATE
benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
4H-Cyclopenta[a][1,3]dioxolo[4,5-h]pyrrolo[2,1-b][3]benzazepin-1-ol, 1,5,6,8,9,14b-hexahydro-2-methoxy-
1-(4-Methyl-1-piperidinyl)-2-[(3-methyl-2-quinoxalinyl)thio]ethanone
Talibegron
C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C87053 - Adrenergic Agonist
3H-Pyrazolo[3,4-b]pyridin-3-one, 2,7-dihydro-4,6-dimethyl-2,7-diphenyl-
4,4-[(4-Iminocyclohexa-2,5-dien-1-ylidene)methylene]bis(2-methylaniline)
2-Butoxy-N-[2-(dimethylamino)ethyl]quinoline-4-carboxamide
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
3-[[(E)-4-Methoxy-4-oxo-2-butenoyl]amino]-L-Ala-L-Val-OH
(1R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
(4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylate
N-(2-ethoxyphenyl)-2-(4-methoxyphenoxy)propanamide
2-oxo-1,4-dihydroquinazoline-3-carboxylic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
N-(3,7-dimethyl-2,6-octadienylidene)-2-nitrobenzohydrazide
6-(3-furanyl)-N-[(3-methylphenyl)methyl]-4-quinazolinamine
(12S)-4,5-Dimethoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one
Pyranonigrin E
A member of the class of pyranopyrroles with formula C18H21NO4, originally isolated from Aspergillus niger.
Val-FMDP
A dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-valine joined by peptide linkages.
6-Amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
4-Methyl-6-[2-(4-methyl-1-piperidinyl)-2-oxoethoxy]-1-benzopyran-2-one
1,3-Dimethyl-5-[1-(1-phenylethylamino)propylidene]-1,3-diazinane-2,4,6-trione
N-(4-fluorophenyl)-6-methyl-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
(4Z)-5-methyl-4-[(1-methylindol-3-yl)methylidene]-2-phenylpyrazol-3-one
N-(3,7-dimethyl-2,6-octadien-1-ylidene)-4-nitrobenzohydrazide
N-cycloheptyl-3-(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)propanamide
(1R,5S)-6-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-6-azabicyclo[3.2.1]octane
(5-Methyl-1,2-oxazol-3-yl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
[(E)-1-[5-(3-methylbutoxymethyl)-2-oxooxolan-3-yl]propan-2-ylideneamino]thiourea
(1-Methyl-3-imidazo[1,2-a]pyridin-4-iumyl)-diphenylmethanol
(2E)-7-carboxyhept-2-enoylcarnitine
An O-acylcarnitine having (2E)-7-carboxyhept-2-enoyl as the acyl substituent.
(2E)-10-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]dec-2-enoate
(2S)-2-amino-N-[(E)-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methylidene]-3-phenylpropanehydrazide (non-preferred name)
(E,9R)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydec-2-enoate
(1S)-1-(3-Hydroxy-4-methoxybenzyl)-2-methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline
Saxagliptin (BMS-477118,Onglyza)
A - Alimentary tract and metabolism > A10 - Drugs used in diabetes > A10B - Blood glucose lowering drugs, excl. insulins > A10BH - Dipeptidyl peptidase 4 (dpp-4) inhibitors D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D054795 - Incretins D007004 - Hypoglycemic Agents > D054873 - Dipeptidyl-Peptidase IV Inhibitors D004791 - Enzyme Inhibitors > D011480 - Protease Inhibitors
2-Ethoxy-N-(2-(diethylamino)ethyl)-4-quinolinecarboxamide
2-Butoxy-N-(2-(ethylamino)ethyl)-4-quinolinecarboxamide
2-Ethoxycarbonyl-3-ethyl-4-methyl-5-benzyloxycarbonyl-pyrrole
2,4-Diisopropyl-4,4A-dihydro-1H-(1,3,5)triazino(1,2-A)quinoline-1,3,6(2H,5H)-trione
Neosaxitoxin
A pyrrolopurine that is saxitoxin carrying a hydroxy substituent on the nitrogen atom at position 5. It is a sodium channel blocker that is undergoing clinical trials as a prolonged-duration local anesthetic.
(±)-Rotigotine
D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018491 - Dopamine Agonists
oscr#15(1-)
A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#15, obtained by deprotonation of the carboxy group; major species at pH 7.3.
O-octenedioylcarnitine
An O-acylcarnitine obtained by formal condensation of one of the carboxy groups of any octenedioic acid with the hydroxy group of carnitine.
gibberellin A9(1-)
A gibberellin carboxylic acid anion that is the conjugate base of gibberellin A9, obtained by deprotonation of the carboxy group; major species at pH 7.3.
2'-O-MOE-5-Me-rC
2'-O-MOE-5-Me-rC is an active compound. 2'-O-MOE-5-Me-rC can be used for oligonucleotide synthesis[1].
(3as,4r,10as)-6-amino-10,10-dihydroxy-4-[(c-hydroxycarbonimidoyloxy)methyl]-2-imino-1h,3h,3ah,4h,8h,9h-pyrrolo[1,2-c]purin-5-ium-5-olate
7,8-dimethoxy-2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinoline-5,11-diol
(1s,15r,16s)-5-hydroxy-4-methoxy-9-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2(7),3,5,12-tetraen-15-yl acetate
1-{14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17),15-tetraen-4-yl}ethanone
(2s,3s,10r,12s)-12-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.0²,¹⁰.0³,⁷.0¹⁵,¹⁹]icosa-1(20),7,13,15(19)-tetraene
15,18-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraene
(1s,13s,15r)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraene
1-[3-(2-hydroxy-3-methoxy-3-methylbutyl)-1h-indol-5-yl]-3-methylbut-2-en-1-one
(1s,4's,6r)-6-hydroxy-10',11'-dimethoxy-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,8'(12'),9'-tetraen-4-one
12-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.0²,¹⁰.0³,⁷.0¹⁵,¹⁹]icosa-1(20),7,13,15(19)-tetraene
(1s,14r,17r)-5,17-dimethoxy-11-azatetracyclo[9.7.0.0¹,¹⁴.0²,⁷]octadeca-2(7),3,5,15-tetraen-4-ol
(1s,18r,19r)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,16-tetraen-18-ol
(9bs,11r)-7-hydroxy-8,11-dimethoxy-1h,2h,4h,5h,10h,11h-indolo[7a,1-a]isoquinolin-12-one
n-{2-[1-(4-hydroxy-3-methoxyphenyl)-4-oxocyclohexa-2,5-dien-1-yl]ethyl}-n-methylacetamide
(10s,13s)-10-[(2s)-butan-2-yl]-13-(hydroxymethyl)-9-methyl-3,9,12-triazatricyclo[6.6.1.0⁴,¹⁵]pentadeca-1,4,6,8(15),11-pentaen-11-ol
(1r,7ar)-1-hydroxy-7-({[(2r)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-4-ium-4-olate
(1s,13r,16s,18s)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0¹,¹⁶.0²,¹⁰.0⁴,⁸]icosa-2,4(8),9,19-tetraene
octahydro-1h-quinolizin-1-ylmethyl 3-(4-hydroxyphenyl)prop-2-enoate
15,16-dimethoxy-18-oxa-10-azatetracyclo[7.7.1.1²,⁸.0¹³,¹⁷]octadeca-1(16),2,7,13(17),14-pentaen-5-ol
7-(2h-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-2-en-1-one
2-[(5s,7s,7as)-5-(acetyloxy)-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl]benzoic acid
(2s,3r,6r)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-ol
9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0¹,¹³.0²,¹⁰.0⁴,⁸]nonadeca-2,4(8),9,16-tetraene
3-o-acetylsanguinine
{"Ingredient_id": "HBIN009043","Ingredient_name": "3-o-acetylsanguinine","Alias": "NA","Ingredient_formula": "C18H21NO4","Ingredient_Smile": "CC(=O)OC1CC2C3(CCN(CC4=C3C(=C(C=C4)O)O2)C)C=C1","Ingredient_weight": "315.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "506","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "11197829","DrugBank_id": "NA"}
amuroline
{"Ingredient_id": "HBIN015930","Ingredient_name": "amuroline","Alias": "NA","Ingredient_formula": "C19H25NO3","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "1100","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
