Exact Mass: 246.1532186
Exact Mass Matches: 246.1532186
Found 500 metabolites which its exact mass value is equals to given mass value 246.1532186,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
L-Tryptophan betaine
Hypaphorine is an amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. It has a role as a plant metabolite, a xenobiotic and a fungal metabolite. It is an amino-acid betaine, a L-tryptophan derivative and an indole alkaloid. Hypaphorine is a natural product found in Erythrina suberosa, Erythrina subumbrans, and other organisms with data available. Lenticin or hypaphorine is a compound found in lentil extracts. It can also be detected in blood after an individual has consumed lentils and may therefore serve as a food biomarker. Lenticin is an indole alkaloid that is essentially an N-methylated form of tryptophan. It is known to be a sleep-inducing compound (PMID: 18571406). In plants it is an agonist of the plant hormone indole acetic acid. An amino acid betaine obtaine by exhaustive methylation of the alpha-amino group of L-tryptophan with concomitant deprotonation of the carboxy group. (+)-Hypaphorine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=487-58-1 (retrieved 2024-07-01) (CAS RN: 487-58-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Hypaphorine is an indole alkaloid isolated from Caragana korshinskii, and with neurological and glucose-lowering effects in rodents[1]. Hypaphorine is an indole alkaloid isolated from Caragana korshinskii, and with neurological and glucose-lowering effects in rodents[1].
Mepivacaine
A local anesthetic that is chemically related to bupivacaine but pharmacologically related to lidocaine. It is indicated for infiltration, nerve block, and epidural anesthesia. Mepivacaine is effective topically only in large doses and therefore should not be used by this route. (From AMA Drug Evaluations, 1994, p168) D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 3126
Octopine
The (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. KEIO_ID O009; [MS2] KO009138 KEIO_ID O009
2-Deoxystreptidine
C8H18N6O3 (246.14403180000002)
Milnacipran
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics D049990 - Membrane Transport Modulators
4-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol
Milnacipran
Milnacipran is an antidepressant of the serotonin-norepinephrine reuptake inhibitor class. Milnacipran has been approved and sold in Austria since September 1998 under the brand name Ixel. Cypress Bioscience bought the exclusive rights for approval and marketing of the drug for any purpose in the US and Canada in 2003 from the manufacturer Pierre Fabre; the approval procedure in both countries is ongoing. D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent D002491 - Central Nervous System Agents > D000700 - Analgesics D049990 - Membrane Transport Modulators
3-Hydroxydodecanedioic acid
3-Hydroxydecanedioic acid appears in the urine of children affected with peroxisomal disorders. Peroxisomal biogenesis disorders (PBDs) are characterized by generalized peroxisomal dysfunction due to defective assembly of the organelle and include the Zellweger, neonatal adrenoleukodystrophy and infantile Refsum phenotypes (PMID 10896310) [HMDB] 3-Hydroxydecanedioic acid appears in the urine of children affected with peroxisomal disorders. Peroxisomal biogenesis disorders (PBDs) are characterized by generalized peroxisomal dysfunction due to defective assembly of the organelle and include the Zellweger, neonatal adrenoleukodystrophy and infantile Refsum phenotypes (PMID 10896310).
Valerylcarnitine
C12H24NO4 (246.17052439999998)
Valerylcarnitine is an acylcarnitine. More specifically, it is an valeric 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. Valerylcarnitine is therefore classified as a short chain AC. As a short-chain acylcarnitine valerylcarnitine is a member of the most abundant group of carnitines in the body, comprising more than 50\\% of all acylcarnitines quantified in tissues and biofluids (PMID: 31920980). Some short-chain carnitines have been studied as supplements or treatments for a number of diseases, including neurological disorders and inborn errors of metabolism. In particular valerylcarnitine is elevated in the blood or plasma of individuals with exudative age-related macular degeneration (PMID: 32120889), type 2 Diabetes Mellitus (PMID: 31782507, PMID: 20111019), obesity (PMID: 20111019), acute cerebral infarction (PMID: 29265114), diastolic heart failure (PMID: 26010610), systolic heart failure (PMID: 26010610). It is also decreased in the blood or plasma of individuals with pregnancy (PMID: 24704061 - in serum of pregnant women with fetus with CHD). Valerylcarnitine can also be found cerebrospinal fluid (CSF), and urine. Carnitine acetyltransferase (CrAT, EC:2.3.1.7) is responsible for the synthesis of all short-chain and short branched-chain acylcarnitines (PMID: 23485643). 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]. A human metabolite taken as a putative food compound of mammalian origin [HMDB]
Dibutyl malate
Dibutyl malate is found in fruits. Dibutyl malate is isolated from tamarind fruits (Tamarindus indica
alpha-Amylcinnamyl acetate
alpha-Amylcinnamyl acetate is a flavouring ingredien Flavouring ingredient
Heptyl cinnamate
Heptyl cinnamate is a flavouring ingredient. Flavouring ingredient
(S)-3-Methylthiohexyl hexanoate
(S)-3-Methylthiohexyl hexanoate is found in fruits. (S)-3-Methylthiohexyl hexanoate is a constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). Constituent of volatile oil of yellow passion fruit (Passiflora edulis f. flavicarpa). (S)-3-Methylthiohexyl hexanoate is found in fruits.
Demethoxyshogaol
Demethoxyshogaol is found in herbs and spices. Demethoxyshogaol is a constituent of ginger (Zingiber officinale). Constituent of ginger (Zingiber officinale). Demethoxyshogaol is found in herbs and spices.
Levomilnacipran
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D002491 - Central Nervous System Agents > D000700 - Analgesics D049990 - Membrane Transport Modulators
Nefiracetam
D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs D002491 - Central Nervous System Agents > D018697 - Nootropic Agents C26170 - Protective Agent > C1509 - Neuroprotective Agent D020011 - Protective Agents Nefiracetam is a GABAergic, cholinergic, and monoaminergic neuronal systems enhancer for Ro 5-4864-induced convulsions. Target: GABA Receptor Nefiracetam induces a short-term depression of ACh-evoked currents at submicromolar concentrations (0.01-0.1 μM) and a long-term enhancement of the currents at micromolar concentrations (1-10 μM). Nefiracetam interacts with PKA and PKC pathways, which may explain a cellular mechanism for the action of cognition-enhancing agents. Lower (submicromolar) concentrations of the nootropic Nefiracetam reduces ACh-evoked currents to 30\% (0.01 μM) and 38\% (0.1 μM) of control after a 10-minute treatment [1]. Nefiracetam administered orally inhibits Ro 5-4864-induced convulsions in EL mice. Nefiracetam also efficiently inhibits Ro 5-4864-induced convulsions in DDY mice at doses higher than 10 mg/kg [2]. Nefiracetam administered daily 1 hour before each training session facilitates the acquisition process of the avoidance response [3].
Parsalmide
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
Piquindone
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants
N,1-Dimethyl-N-(4-methylphenyl)piperidine-2-carboxamide
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
1ST40360
Sophocarpine is a natural product found in Daphniphyllum oldhamii, Sophora viciifolia, and other organisms with data available. Sophocarpine is one of the significant alkaloid extracted from the traditional herb medicine Sophora flavescens which has many pharmacological properties such as anti-virus, anti-tumor, anti-inflammatory. Sophocarpine significantly inhibits the growth of gastric cancer (GC) cells through multiple mechanisms such as induction of autophagy, activation of cell apoptosis and down-regulation of cell survival PI3K/AKT signaling pathway. Sophocarpine has been demonstrated to have anti-tumor activity in various cancer cells, including hepatocellular carcinoma, prostate cancer and colorectal cancer[1]. Sophocarpine is one of the significant alkaloid extracted from the traditional herb medicine Sophora flavescens which has many pharmacological properties such as anti-virus, anti-tumor, anti-inflammatory. Sophocarpine significantly inhibits the growth of gastric cancer (GC) cells through multiple mechanisms such as induction of autophagy, activation of cell apoptosis and down-regulation of cell survival PI3K/AKT signaling pathway. Sophocarpine has been demonstrated to have anti-tumor activity in various cancer cells, including hepatocellular carcinoma, prostate cancer and colorectal cancer[1]. Sophocarpine is one of the significant alkaloid extracted from the traditional herb medicine Sophora flavescens which has many pharmacological properties such as anti-virus, anti-tumor, anti-inflammatory. Sophocarpine significantly inhibits the growth of gastric cancer (GC) cells through multiple mechanisms such as induction of autophagy, activation of cell apoptosis and down-regulation of cell survival PI3K/AKT signaling pathway. Sophocarpine has been demonstrated to have anti-tumor activity in various cancer cells, including hepatocellular carcinoma, prostate cancer and colorectal cancer[1].
Undecylthioacetic acid
CONFIDENCE standard compound; INTERNAL_ID 154; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5206; ORIGINAL_PRECURSOR_SCAN_NO 5201 CONFIDENCE standard compound; INTERNAL_ID 154; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5209; ORIGINAL_PRECURSOR_SCAN_NO 5205 CONFIDENCE standard compound; INTERNAL_ID 154; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5186; ORIGINAL_PRECURSOR_SCAN_NO 5184 CONFIDENCE standard compound; INTERNAL_ID 154; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5187; ORIGINAL_PRECURSOR_SCAN_NO 5185 CONFIDENCE standard compound; INTERNAL_ID 154; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 5197; ORIGINAL_PRECURSOR_SCAN_NO 5196
(E,E,E)-1,7-diphenyl-1,3,5-heptatriene|1,7-diphenylhepta-1,3,5-triene
Albertin|ent-7,11-didehydro-matridin-15-one|Leontalbinin
4-allyl-3-methyl-1,2,3,4,5,6,11,11a-octahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-10-one|N-Methyl-albin|N-Methylalbin
(7R)-(14at)-3,4,7,9,10,11,13,14,14a-decahydro-2H-7r,14c-methano-dipyrido[1,2-a;1,2-e][1,5]diazocin-6-one|5,6-Dehydro-17-oxo-spartein|5,6-didehydro-17-oxosparteine|Delta5(6)-Dehydro-17-oxo-spartein|Delta5-Dehydro-17-oxo-spartein
2-methoxyfuranodiene|8??-Methoxyfuranodiene|methoxyfuranodiene
6alpha,15beta-epoxyeremophila-7(11)-en-8alpha,12-olide
(1R*,2R*,4R*,7R*,12R*)-8-methylenetetracyclo[5.3.2.0(2,4).0(4,12)]dodec-2-ylacetic acid methyl ester|chinopine B
7,10-epoxy-hedyosminolide|7,10-epoxyhedyosminolide|7alpha,10alpha-epoxy-1alpha(H),5alpha(H)-guaia-3,11(13)-dien-8alpha,12-olide
2-Oxo-1(5)-guajen-cis-8,12-olid|2-oxo-Guai-1(5)-en-12,8alpha-olide
6-allyl-4-(3-methylbut-2-enyl)-1,3-benzodioxol-5-ol
(E)-dupracine methyl ester|methyl (E)-3-(2,2-dimethylchroman-6-yl)-2-propenoate
1-oxo-eudesm-2,4(15)-dien-5alpha,6beta,7alpha,11betaH-12,6-olide|Anhydrovulgarin
1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-yn-1-yl)benzene|1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-ynyl)benzene|antrocamphin A|antrocamphine A
2,2-Dimethyl-5,7-dimethoxy-8-ethenyl-2H-1-benzopyran
(-)-(R)-(ar)-curcumen-12-oic acid methyl ester|(R)-Methyl curcumenoate
6-allyl-6-(3-methylbut-2-enyl)-1,3-benzodioxol-5-one
(7S,8R,12R)-4,8-dihydroxy-1,3,5,10-tetraen-8,12-cyclobisabolan-9-one|cycloabiesesquine A|cycloabiesesquiterane A
3,5,alpha-Trimethyl-7,8-dihydro-6H-furo[3,2-h][1]benzopyran-8-methanol
4-hydroxy-15-hexadecene-5,7-diynyl-2-one|homomontiporyne J
(3aS,5R)-1,2,4,5-tetrahydro-5,8-dimethyl-1-methylidenenaphtho[2,1-b]furan-3a,9b-diol|strobilol H
(+)-(5R,7S,9R,10S)-2-oxocadinan-3,6(11)-dien-12,7-olide
(4R,4aS,5aS,6aR,6bS,7aR)-4-Hydroxy-3,6b-dimethyl-5-methylene-4,4a,5,5a,6,6a,7,7a-octahydrocyclopropa[2,3]indeno[5,6-b]furan-2(6bH)-one
Lacinilene C
Lacinilene C is a sesquiterpenoid. Lacinilene C is a natural product found in Alangium chinense, Gossypium hirsutum, and other organisms with data available.
LMN cpd
Matridin-15-one, 12,13-didehydro- is a natural product found in Sophora flavescens and Sophora tonkinensis with data available.
Nefiracetam
D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs D002491 - Central Nervous System Agents > D018697 - Nootropic Agents C26170 - Protective Agent > C1509 - Neuroprotective Agent D020011 - Protective Agents Nefiracetam is a GABAergic, cholinergic, and monoaminergic neuronal systems enhancer for Ro 5-4864-induced convulsions. Target: GABA Receptor Nefiracetam induces a short-term depression of ACh-evoked currents at submicromolar concentrations (0.01-0.1 μM) and a long-term enhancement of the currents at micromolar concentrations (1-10 μM). Nefiracetam interacts with PKA and PKC pathways, which may explain a cellular mechanism for the action of cognition-enhancing agents. Lower (submicromolar) concentrations of the nootropic Nefiracetam reduces ACh-evoked currents to 30\% (0.01 μM) and 38\% (0.1 μM) of control after a 10-minute treatment [1]. Nefiracetam administered orally inhibits Ro 5-4864-induced convulsions in EL mice. Nefiracetam also efficiently inhibits Ro 5-4864-induced convulsions in DDY mice at doses higher than 10 mg/kg [2]. Nefiracetam administered daily 1 hour before each training session facilitates the acquisition process of the avoidance response [3].
NVE_247.1330_17.3
CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 1206
C15H18O3_(4Z,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
C15H18O3_(1aS,10aR)-1a,5,9-Trimethyl-1a,3,6,10a-tetrahydrooxireno[4,5]cyclodeca[1,2-b]furan-10(2H)-one
C15H18O3_(4E,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
C15H18O3_Azuleno[6,5-b]furan-2,6(3H,4H)-dione, 3a,7,7a,8,9,9a-hexahydro-5,8-dimethyl-3-methylene-, (3aR,7aS,8S,9aR)
C15H18O3_Naphtho[1,2-b]furan-2,5(3H,4H)-dione, 3a,5a,6,7,8,9b-hexahydro-5a,9-dimethyl-3-methylene-, (3aS,5aS,9bR)
Loxoprofen
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
mepivacaine
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics N - Nervous system > N01 - Anesthetics > N01B - Anesthetics, local > N01BB - Amides D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
(3aS,5aS,9bR)-5a,9-dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2,5-dione
(3Z,6E)-2,2,6-trimethyl-12-oxabicyclo[8.2.1]trideca-3,6,10(13)-triene-5,11-dione
(3aR,5S,5aS,9aR)-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
Tryptophan betaine
MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; AOHCBEAZXHZMOR-ZDUSSCGKSA-N_STSL_0038_Tryptophan betaine_0500fmol_180407_S2_LC02_MS02_09; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.
Sophocarpine
CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 2290 Sophocarpine is one of the significant alkaloid extracted from the traditional herb medicine Sophora flavescens which has many pharmacological properties such as anti-virus, anti-tumor, anti-inflammatory. Sophocarpine significantly inhibits the growth of gastric cancer (GC) cells through multiple mechanisms such as induction of autophagy, activation of cell apoptosis and down-regulation of cell survival PI3K/AKT signaling pathway. Sophocarpine has been demonstrated to have anti-tumor activity in various cancer cells, including hepatocellular carcinoma, prostate cancer and colorectal cancer[1]. Sophocarpine is one of the significant alkaloid extracted from the traditional herb medicine Sophora flavescens which has many pharmacological properties such as anti-virus, anti-tumor, anti-inflammatory. Sophocarpine significantly inhibits the growth of gastric cancer (GC) cells through multiple mechanisms such as induction of autophagy, activation of cell apoptosis and down-regulation of cell survival PI3K/AKT signaling pathway. Sophocarpine has been demonstrated to have anti-tumor activity in various cancer cells, including hepatocellular carcinoma, prostate cancer and colorectal cancer[1]. Sophocarpine is one of the significant alkaloid extracted from the traditional herb medicine Sophora flavescens which has many pharmacological properties such as anti-virus, anti-tumor, anti-inflammatory. Sophocarpine significantly inhibits the growth of gastric cancer (GC) cells through multiple mechanisms such as induction of autophagy, activation of cell apoptosis and down-regulation of cell survival PI3K/AKT signaling pathway. Sophocarpine has been demonstrated to have anti-tumor activity in various cancer cells, including hepatocellular carcinoma, prostate cancer and colorectal cancer[1].
(3aR,5S,5aS,9aR)-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione_major
Koloxo
M - Musculo-skeletal system > M02 - Topical products for joint and muscular pain > M02A - Topical products for joint and muscular pain > M02AA - Antiinflammatory preparations, non-steroids for topical use C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics C471 - Enzyme Inhibitor > C1323 - Cyclooxygenase Inhibitor D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
12-METHOXY-4,4-BISNOR-5α-8,11,13-PODOCARPATRIEN-3-OL
2-Oxoalantolactone
Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate
5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran
8-Epixanthatin
3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid
annuolide A
ascr#2
A hydroxy ketone ascaroside obtained by formal condensation of the hydroxy group of (5R)-5-hydroxyhexan-2-one with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#3, ascr#4, and ascr#8 in male attraction. Ascr#2 is an ascaroside isolated from Caenorhabditis elegans, potently promotes dauer formation, and also acts as a potent male attractant combined with ascr#3 at low concentration[1].
4,7-DIAZA-SPIRO[2.5]OCTANE-4-CARBOXYLIC ACID BENZYL ESTER
3-AMINOMETHYL-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Methyl 4-amino-1-benzyl-1,2,5,6-tetrahydropyridine-3-carboxylate
2,2-(((OXYBIS(PROPANE-2,1-DIYL))BIS(OXY))BIS(METHYLENE))BIS(OXIRANE)
methyl 2-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanoate
N-Cyclohexyl-4-piperidinecarboxamide hydrochloride
C12H23ClN2O (246.14988179999997)
2-Phenyl-1-propylboronic acid pinacol ester
C15H23BO2 (246.17910080000001)
Diethyl 3,3-dimethylcyclohex-1-enylphosphonate
C12H23O3P (246.13847379999999)
1,3-Dihydroisobenzofuran-5-boronic acid pinacol ester
(2S,5S)-(-)-2-tert-Butyl-3-methyl-5-benzyl-4-imidazolidinone
2-[(4-methoxyphenyl)methyl]-5-propyl-4H-pyrazol-3-one
6-AMINOMETHYL-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
(4-Methylpiperidin-1-yl)(piperidin-4-yl)methanone hydrochloride
C12H23ClN2O (246.14988179999997)
Methyl 1-(2-methylphenyl)-4-oxocyclohexanecarboxylate
1,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carbonitrile
2-(3,3-DIMETHYL-3,4-DIHYDRO-ISOQUINOLIN-1-YL-AMINO)-PROPIONIC ACID
N-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine,oxolane-2,5-dione
[4-(trans-4-Propylcyclohexyl)phenyl]boronic acid
C15H23BO2 (246.17910080000001)
2-Cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)ethanone
(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid
C15H23BO2 (246.17910080000001)
1,6-Diazaspiro[3.4]octane-6-carboxylic acid, phenylmethyl ester
6-(PIPERIDIN-4-YLMETHYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE
2-(2-Isopropylphenyl)-4,4,5,5-tetraMethyl-1,3,2-dioxaborolane
C15H23BO2 (246.17910080000001)
(2R,5R)-(+)-2-TERT-BUTYL-3-METHYL-5-BENZYL-4-IMIDAZOLIDINONE
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine,phenol
2-(2-diethylaminoethyl)-1H-isoindole-1,3(2H)-dione
2-(1-adamantyl)-6-amino-1H-1,3,5-triazin-4-one
C13H18N4O (246.14805379999999)
ethyl 6-methyl-2-propan-2-ylimidazo[1,2-a]pyridine-3-carboxylate
3-Phenyl-1-propylboronic acid pinacol ester
C15H23BO2 (246.17910080000001)
3-Isopropylphenylboronic acid, pinacol ester
C15H23BO2 (246.17910080000001)
2-(4-ISOPROPYLPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE
C15H23BO2 (246.17910080000001)
5-[1-Hydroxy-2-(isopropylamino)ethyl]-8-quinolinol
4-oxo-4-(2,3,4,5,6-pentamethylphenyl)but-2-enoic acid
DM 235
Sunifiram (DM-235) is an ampakine-like compound with better nootropic activity than piracetam.
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
ethyl [2-(boc-amino)ethylamino]acetate hydrochloride
3-(3,3-DIMETHYL-3,4-DIHYDRO-ISOQUINOLIN-1-YLAMINO)-PROPIONIC ACID
4,4,5,5-Tetramethyl-2-(2,4,6-trimethylphenyl)-1,3,2-dioxaborolane
C15H23BO2 (246.17910080000001)
3-((2-hydroxyethylamino)methyl)-6,8-dimethylquinolin-2(1H)-one
2-(2,3-Dihydrobenzofuran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
1,5-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carbonitrile
1-(3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL)ETHANONE
2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
5-Methoxy-N-methyl-N-(1-methylethyl)-1H-indole-3-ethanamine
2-(2,3-Dihydrobenzofuran-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Chloro(dimethyl)10-undecen-1-ylsilane
C13H27ClSi (246.15704519999997)
(4-METHYLPHENYL)DIPHENYLSULFONIUMTRIFLUOROMETHANESULFONATE
C12H23ClN2O (246.14988179999997)
trimethyl-(3-methyl-1-trimethylsilyloxybut-1-enoxy)silane
4-AMINOMETHYL-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
(1-(4-MORPHOLINYL)PROPYL)BENZOTRIAZOLE
C13H18N4O (246.14805379999999)
Levomilnacipran
D018377 - Neurotransmitter Agents > D014179 - Neurotransmitter Uptake Inhibitors > D000068760 - Serotonin and Noradrenaline Reuptake Inhibitors D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents N - Nervous system > N06 - Psychoanaleptics > N06A - Antidepressants D002491 - Central Nervous System Agents > D000700 - Analgesics D049990 - Membrane Transport Modulators D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D000928 - Antidepressive Agents C78272 - Agent Affecting Nervous System > C265 - Antidepressant Agent
Irofulven
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D009676 - Noxae > D000477 - Alkylating Agents D011838 - Radiation-Sensitizing Agents D000970 - Antineoplastic Agents
1-Amino-6-cyclohex-3-enylmethyloxypurine
C13H18N4O (246.14805379999999)
2,3-Bifuran, 2,3,4,5-tetrahydro-5-methyl-5-[(4-methyl-2-furanyl)methyl]-
3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
Aspergillusene B
A sesquiterpenoid that is 1-benzofuran substituted by a methyl group at position 3, a 3-methylbutyl group at position 2 and a carboxy group at position 6. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii.
3-[(Dimethylamino)methyl]-4-[methyl(phenyl)amino]furan-2(5H)-one
5a,9-Dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzouran-2,5-dione
(3aR)-3aalpha,7,7aalpha,8,9,9abeta-Hexahydro-5,8beta-dimethyl-3-methyleneazuleno[6,5-b]furan-2,6(3H,4H)-dione
Geroquinol
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C259 - Antineoplastic Antibiotic C254 - Anti-Infective Agent > C258 - Antibiotic > C795 - Quinolone Antibiotic
4-[(6S)-6-hydroxy-5,5-dimethylcyclohexen-1-yl]benzoic acid
3-(3-Methylbutyryloxy)-4-(trimethylaminio)butanoic acid
C12H24NO4+ (246.17052439999998)
3-Carboxylato-2-(2-methylbutyryloxy)-N,N,N-trimethyl-1-propaneaminium
C12H24NO4+ (246.17052439999998)
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
[3-Carboxy-2-(3-oxobutanoyloxy)propyl]-trimethylazanium
antrocapmphin A
A methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activity.
(2S,5S,6S,9S)-5,9,13-trimethyl-3-oxatricyclo[7.4.0.0<2,6>]trideca-1(13),10-die ne-4,12-dione
9-O-angeloyl-8,10-dehydrothymol
A natural product found in Eupatorium cannabinum subspecies asiaticum.
(3S,3aS,9bS)-8-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
N-[3-(ethoxycarbonylamino)-2,2-dimethylpropyl]carbamic acid ethyl ester
(2S)-5-{[amino(iminio)methyl]amino}-2-[(2-carboxylatoethyl)azaniumyl]pentanoate
N-(cyclopentylideneamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
C13H18N4O (246.14805379999999)
(4Z,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
[(2R)-3-carboxy-2-(3-methylbutanoyloxy)propyl]-trimethylazanium
C12H24NO4+ (246.17052439999998)
[3-Carboxylato-2-(pentanoyloxy)propyl]trimethylaminium
C12H24NO4+ (246.17052439999998)
(4E,7Z)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
(2S)-2-(cyclohexen-1-yl)-2-(4-methoxyphenyl)acetic acid
(5Z)-2,2-dimethyl-5-[2-(4-methylphenyl)hydrazinylidene]tetrahydro-4H-pyran-4-one
[(2R)-3-carboxy-2-(2-methylbutanoyloxy)propyl]-trimethylazanium
C12H24NO4+ (246.17052439999998)
[(2S)-3-carboxy-2-(2,2-dimethylpropanoyloxy)propyl]-trimethylazanium
C12H24NO4+ (246.17052439999998)
[(2S)-3-carboxy-2-pentanoyloxypropyl]-trimethylazanium
C12H24NO4+ (246.17052439999998)
[(2R)-3-carboxy-2-(3-oxobutanoyloxy)propyl]-trimethylazanium
[(2R)-3-carboxy-2-pentanoyloxypropyl]-tris(trideuteriomethyl)azanium
C12H24NO4+ (246.17052439999998)
4,4-Dimethyl mono-methylglutarate, trimethylsilyl ester
(5E,7Z,9Z,11E,13E)-hexadeca-5,7,9,11,13-pentaenoic acid
4-Trimethylsilylmethyl-6-phenyl-5,6-dihydro-2H-pyran
C15H22OSi (246.14398419999998)
(Z)-3-Methyl-5-oxo-5-phenyl-2-pentenyltrimethylsilane
C15H22OSi (246.14398419999998)
3-Methylene-5-phenyl-5-trimethylsilyloxy-1-pentene
C15H22OSi (246.14398419999998)
15-Methoxybicyclo(8.3.2)pentadeca-1(13),10(15),11-trien-14-one
(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoic acid
Xanthatin
Xanthatin is a sesquiterpene lactone. Xanthatin is a natural product found in Xanthium spinosum, Dittrichia graveolens, and other organisms with data available. D000970 - Antineoplastic Agents
(3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
D-octopine dizwitterion
A D-alpha-amino acid zwitterion that is D-octopine in which both carboxy groups are anionic and the secondary amino and guanidine imino functions are protonated.
Parsalmide
C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic
ascaroside C6
Ascr#2 is an ascaroside isolated from Caenorhabditis elegans, potently promotes dauer formation, and also acts as a potent male attractant combined with ascr#3 at low concentration[1].
N(2)-(2-carboxyethyl)-L-arginine dizwitterion
An amino acid zwitterion obtained from N(2)-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the addition of a proton to the alpha-amino group and to the guanidyl group.
8-Epixanthatin
8-Epixanthatin is a potential colchicine binding site inhibitor isolated from Xanthium chinese Mill. 8-Epixanthatin can inhibit the activation of STAT3, induce apoptosis, and has anti-tumor activity[1].
Cyclo(L-Phe-L-Val)
Cyclo(L-Phe-L-Val) is a potent inhibitor of enzymes isocitrate lyase (ICL) (IC50=27 μg/mL). cyclo(L-Phe-L-Val) inhibits the gene transcription of ICL in C. albicans under C2-carbon-utilizing conditions[1].
6-hydroxy-3,5,8-trimethylidene-octahydroazuleno[6,5-b]furan-2-one
(3as,6ar,9r,9as,9bs)-3,6-dimethylidene-octahydrospiro[azuleno[4,5-b]furan-9,2'-oxiran]-2-one
(4e,7z,10s)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
1,10-dimethyl-6-methylidene-4,11-dioxatetracyclo[7.5.0.0³,⁷.0¹⁰,¹²]tetradec-13-en-5-one
(9s,17s)-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-1-en-6-one
5'-hydroxy-7'-methoxy-2',3'-dihydrospiro[cyclohexane-1,1'-inden]-4-one
5,8-dimethyl-3-methylidene-3ah,4h,4ah,5h,8h,9h,9ah-azuleno[6,5-b]furan-2,6-dione
(4as,5r,8ar)-2-hydroxy-3,5,8a-trimethyl-4h,4ah,5h,9h-naphtho[2,3-b]furan-8-one
(3ar,4as,8s,8ar,9ar)-8-hydroxy-8a-methyl-3,5-dimethylidene-3ah,4h,4ah,8h,9h,9ah-naphtho[2,3-b]furan-2-one
n-(5,7a-dimethyl-1-oxo-5h-pyrrolizin-3-yl)-3-methylbut-2-enamide
8a-methyl-2,3,5-trimethylidene-hexahydro-3ah-naphtho[2,3-b]furan-4a-ol
3,13-dimethyl-8,15-dioxatetracyclo[9.3.1.0¹,⁶.0⁶,¹⁰]pentadeca-2,13-dien-7-one
10-hydroxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),8(12),9-trien-7-one
2-(8,8a-dimethyl-7-oxo-1,2,3,8-tetrahydronaphthalen-2-yl)prop-2-enoic acid
(1r,8s,10s)-11,11-dimethyl-12-methylidene-5,7-dioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,⁸]tetradec-3-en-2-one
(1s,2s,5s,6s,9s,10s)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.0¹,¹⁰.0²,⁶]tridec-12-ene-4,11-dione
4-(6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl)phenol
(3as,5as,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-3ah,4h,5h,9h,9ah,9bh-naphtho[1,2-b]furan-2,8-dione
7-methyl-3-methylidene-6-(3-oxobut-1-en-1-yl)-3ah,4h,7h,8h,8ah-cyclohepta[b]furan-2-one
(1r,9r,10s)-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-2-en-8-one
2-(3,7-dimethylocta-2,6-dien-1-yl)benzene-1,4-diol
11-hydroxy-7,14-diazatetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁴]hexadeca-2,4-dien-6-one
2-methoxy-4,7-dimethyl-2-(2-methylprop-1-en-1-yl)-3,4-dihydro-1-benzopyran
7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadec-5-en-4-one
methyl (2e)-5-(4-isopropylphenyl)-2-methylpent-2-enoate
4-[(3s)-6-hydroxy-3,7-dimethylocta-1,7-dien-3-yl]phenol
[(1e,3e,5e)-7-phenylhepta-1,3,5-trien-1-yl]benzene
13,14-dehydrosophoridine
{"Ingredient_id": "HBIN000997","Ingredient_name": "13,14-dehydrosophoridine","Alias": "NA","Ingredient_formula": "C15H22N2O","Ingredient_Smile": "NA","Ingredient_weight": "246.35","OB_score": "65.34313997","CAS_id": "68398-59-4","SymMap_id": "SMIT08175","TCMID_id": "NA","TCMSP_id": "MOL006573","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(+)-2,3-dehydro-10-oxo-α-isosparteine
{"Ingredient_id": "HBIN003955","Ingredient_name": "(+)-2,3-dehydro-10-oxo-\u03b1-isosparteine","Alias": "NA","Ingredient_formula": "C15H22N2O","Ingredient_Smile": "C1CCN2CC3CC(C2C1)C(=O)N4C3CCC=C4","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "4955","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-methoxyfuranodiene
{"Ingredient_id": "HBIN005911","Ingredient_name": "2-methoxyfuranodiene","Alias": "8alpha-Methoxyfuranodiene","Ingredient_formula": "C16H22O2","Ingredient_Smile": "CC1=CCC2=C(CC(=CC(C1)OC)C)OC=C2C","Ingredient_weight": "246.34 g/mol","OB_score": "53.58213324","CAS_id": "NA","SymMap_id": "SMIT03628","TCMID_id": "NA","TCMSP_id": "MOL001160","TCM_ID_id": "NA","PubChem_id": "6325622","DrugBank_id": "NA"}
2-(phenylmethylene)heptanol
{"Ingredient_id": "HBIN006321","Ingredient_name": "2-(phenylmethylene)heptanol","Alias": "NA","Ingredient_formula": "C16H22O2","Ingredient_Smile": "CCCCCC(=CC1=CC=CC=C1)COC(=O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "36549","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(+)-7,11-dehydromatrine,(leontalbinine)
{"Ingredient_id": "HBIN012861","Ingredient_name": "(+)-7,11-dehydromatrine,(leontalbinine)","Alias": "NA","Ingredient_formula": "C15H22N2O","Ingredient_Smile": "NA","Ingredient_weight": "246.35","OB_score": "62.08261476","CAS_id": "16665-57-9","SymMap_id": "SMIT08166","TCMID_id": "NA","TCMSP_id": "MOL006562","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
8α-methoxyfuranodiene
{"Ingredient_id": "HBIN013635","Ingredient_name": "8\u03b1-methoxyfuranodiene","Alias": "SCHEMBL17793867; AC1O3DN8; (5E,9E)-8-methoxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan; 2-Methoxyfuranodiene; 8alpha-methoxyfuranodiene; NWLNPDFDTSFGEU-SSQAHJBYSA-N","Ingredient_formula": "C16H22O2","Ingredient_Smile": "CC1=CCC2=C(CC(=CC(C1)OC)C)OC=C2C","Ingredient_weight": "246.34 g/mol","OB_score": "29.72555692","CAS_id": "NA","SymMap_id": "SMIT00445;SMIT19342","TCMID_id": "31541;13925","TCMSP_id": "MOL001169","TCM_ID_id": "NA","PubChem_id": "6325622","DrugBank_id": "NA"}