Exact Mass: 312.1897
Exact Mass Matches: 312.1897
Found 500 metabolites which its exact mass value is equals to given mass value 312.1897,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Yakuchinone-A
1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-3-heptanone is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone. Yakuchinone-A is a natural product found in Alpinia oxyphylla with data available. Yakuchinone A is a natural product isolated from the fruit of Alpinia oxyphylla, which can induce apoptosis and has anticancer and anti-inflammatory activities[1]. Yakuchinone A is a natural product isolated from the fruit of Alpinia oxyphylla, which can induce apoptosis and has anticancer and anti-inflammatory activities[1].
Oseltamivir
Oseltamivir is only found in individuals that have used or taken this drug. It is an acetamido cyclohexene that is a structural homolog of sialic acid and inhibits neuraminidase. [PubChem]Oseltamivir is an ethyl ester prodrug requiring ester hydrolysis for conversion to the active form, oseltamivir carboxylate. The proposed mechanism of action of oseltamivir is inhibition of influenza virus neuraminidase with the possibility of alteration of virus particle aggregation and release. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent CONFIDENCE standard compound; EAWAG_UCHEM_ID 658 CONFIDENCE standard compound; INTERNAL_ID 2068 D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
Granisetron
Granisetron is only found in individuals that have used or taken this drug. It is a serotonin receptor (5HT-3 selective) antagonist that has been used as an antiemetic and antinauseant for cancer chemotherapy patients. [PubChem]Granisetron is a potent, selective antagonist of 5-HT3 receptors. The antiemetic activity of the drug is brought about through the inhibition of 5-HT3 receptors present both centrally (medullary chemoreceptor zone) and peripherally (GI tract). This inhibition of 5-HT3 receptors in turn inhibits the visceral afferent stimulation of the vomiting center, likely indirectly at the level of the area postrema, as well as through direct inhibition of serotonin activity within the area postrema and the chemoreceptor trigger zone. A - Alimentary tract and metabolism > A04 - Antiemetics and antinauseants > A04A - Antiemetics and antinauseants > A04AA - Serotonin (5ht3) antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist > C94726 - 5-HT3 Receptor Antagonist D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists 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 Granisetron (BRL 43694) is a serotonin 5-HT3 receptor antagonist used as an antiemetic to treat nausea and vomiting following chemotherapy.
Praziquantel
Praziquantel is only found in individuals that have used or taken this drug. It is an anthelmintic used in most schistosome and many cestode infestations. [PubChem]Praziquantel works by causing severe spasms and paralysis of the worms muscles. This paralysis is accompanied - and probably caused - by a rapid Ca 2+ influx inside the schistosome. Morphological alterations are another early effect of praziquantel. These morphological alterations are accompanied by an increased exposure of schistosome antigens at the parasite surface. The worms are then either completely destroyed in the intestine or passed in the stool. An interesting quirk of praziquantel is that it is relatively ineffective against juvenile schistosomes. While initially effective, effectiveness against schistosomes decreases until it reaches a minimum at 3-4 weeks. Effectiveness then increases again until it is once again fully effective at 6-7 weeks. Glutathione S-transferase (GST), an essential detoxification enzyme in parasitic helminths, is a major vaccine target and a drug target against schistosomiasis. Schistosome calcium ion channels are currently the only known target of praziquantel. P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent
norajmaline
An organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety.
(±)-2,4,6-Triphenyl-1-hexene
Styrene trimer. Present as an impurity in polystyrene food containers and other products - liberated on heating. Styrene trimer. Present as an impurity in polystyrene food containers and other products - liberated on heating
1,3,5-Triphenylcyclohexane
1,3,5-Triphenylcyclohexane is a packaging migration residue. Present as an impurity in polystyrene food containers and other products; liberated on heating. Packaging migration residue. Present as an impurity in polystyrene food containers and other products; liberated on heating
Methyl (9Z)-10'-oxo-6,10'-diapo-6-carotenoate
Methyl (9Z)-10-oxo-6,10-diapo-6-carotenoate is a constituent of Bixa orellana (annatto) Constituent of Bixa orellana (annatto).
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is found in herbs and spices. 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is a constituent of Alpinia officinarum (lesser galangal). Constituent of Alpinia officinarum (lesser galangal). 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone is found in herbs and spices.
4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone
4-Hydroxy-5,5-diisopropyl-2,2-dimethyl-3,4-biphenylquinone is found in herbs and spices. 4-Hydroxy-5,5-diisopropyl-2,2-dimethyl-3,4-biphenylquinone is a constituent of the leaves of thyme (Thymus vulgaris). Shows antioxidant activity. Constituent of the leaves of thyme (Thymus vulgaris). Shows antioxidant activity. 4-Hydroxy-5,5-diisopropyl-2,2-dimethyl-3,4-biphenylquinone is found in herbs and spices.
N-Undecylbenzenesulfonic acid
N-Undecylbenzenesulfonic acid is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]") It is used as a food additive .
1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene
1,2,3,4-Tetrahydro-1-phenyl-4-(2-phenylethyl)naphthalene is a packaging migration residue. Packaging migration residue
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene is a packaging migration residue. Packaging migration residue
2-hydroxyethinylestradiol
2-hydroxyethinylestradiol is a metabolite of ethinyl estradiol. Ethinyl estradiol (EE) /ˌɛθɨnɨlˌiːstrəˈdaɪ.əl/, also sometimes written as ethinylestradiol, ethynyl estradiol, or ethinyl œstradiol, is a derivative of 17β-estradiol (E2), the major endogenous estrogen in humans. EE is an orally bioactive estrogen used in many formulations of combined oral contraceptive pills. It is one of the most commonly used medications for this purpose. (Wikipedia)
1-Isopropyl-6-methylergoline-8-carboxylic acid
Xylamidine
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists
Norajmaline
Norajmaline is a member of the class of compounds known as ajmaline-sarpagine alkaloids. Ajmaline-sarpagine alkaloids are organic compounds containing either of the ajmalan, sarpagan skeleton, or derivative thereof. The Sarpagine (Akuammidine) group, based on the sarpagan nucleus, arises from bond formation between C-16 and C-5 of the corynantheine precursor. Ajmaline alkaloids are based on a 17,19-secoyohimban skeleton (oxayohimban) which is invariably present as an ether. Norajmaline is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Norajmaline can be found in a number of food items such as roselle, chayote, savoy cabbage, and onion-family vegetables, which makes norajmaline a potential biomarker for the consumption of these food products.
Hypolide
(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one is an oxo steroid. Triptophenolide is a natural product found in Tripterygium regelii, Tripterygium hypoglaucum, and other organisms with data available. Triptophenolide is a colorless crystalline plate isolated from ethyl acetate extracts of Tripterygium wilfordii. IC50 value: Target: In vitro: Triptophenolide can remarkably inhibit the delayed type hypersensitivity (DTH) reaction induced by DNCB and BSA; and diminished the peripheral blood ANAE+lymphocytes in rats and micc. Moreover, triptophenolide can dramatically increase the amount of total serum complement and significautly decrcase the serum antibody products (1gG ) of rats and mice. The phagocytosis of perioneal exudate macrophages in mice present double effects in vitro [1]. In vivo: Triptophenolide is a colorless crystalline plate isolated from ethyl acetate extracts of Tripterygium wilfordii. IC50 value: Target: In vitro: Triptophenolide can remarkably inhibit the delayed type hypersensitivity (DTH) reaction induced by DNCB and BSA; and diminished the peripheral blood ANAE+lymphocytes in rats and micc. Moreover, triptophenolide can dramatically increase the amount of total serum complement and significautly decrcase the serum antibody products (1gG ) of rats and mice. The phagocytosis of perioneal exudate macrophages in mice present double effects in vitro [1]. In vivo:
6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
17alpha-ethynylestra-1,3,5(10)-trien-3,6alpha,17beta-triol|19-norpregna-1,3,5(10)-triene-20-yne-3,6alpha,17beta-triol|6alpha-hydroxy-ethinylestradiol|6alpha-hydroxy-ethynylestradiol
3,4,18beta-cyclopropa-14-oxo-ent-abieta-8,9,13,15-dien-16,12-olide|retusolide B
methyl (Z)-4-<(2E,5E)-3,7-dimethylocta-2,5,7-trienyloxy>cinnamate
N(1)-desacetyl 18-hydroxyisoretuline|N-desacetyl-18-hydroxyisoretuline|Na-Desacetyl-18-hydroxyisoretuline
15,16-Epoxy-neo-clerodan-1,3,13(16),14-tetraen-18,19-olide
(3S,5R)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
(4bS,8aS)-4b,5,6,7,8,8a-Hexahydro-3-hydroxy-4b,8,8-trimethyl-2-(2-propenyl)phenanthren-1,4-dion|Lanugon A
7-oxo-18(4->3)abeo-abieta-3,8,11,13-tetraen-18-oic acid
Gravelliferon-methylaether|gravelliferone methyl ether|Me ether-Gravelliferone|Methyl-gravelliferon
4beta-acetoxy-9beta,10beta,15alpha-trihydroxyprobotrydial
(1S*,6R*,7S*,8S*,11R*)-6,11-diphenyltricyclo[6.2.2.02,7]dodeca-2,9-diene
17alpha-ethynyl-1,4-estradien-10,17beta-diol-3-one|17alpha-Ethynyl-1,4-estradiene-10,17beta-diol-3-one
(3aS,5aR,12bS,12cR)-2,3,3a,4,5a,6,11,12,12b,12c-decahydro-3a,12b-dimethylfuro[3,2:5,6]cyclohepta[1,2:3,4]naphtho[1,8-bc]furan-9(1H)-one|limbatenolide B
4-Methyl-2-(2,3-dimethylbenzyl)-3-[[(3-methyl-2-butenoyl)oxy]methyl]furan
(3S,6S)-3-acetoxy-2,2,6-trimethyl-6-([1S,4R]-4-hydroperoxy-4-methylcyclohex-2-en-1-yl)tetrahydropyran
E-1-[2,4-dihydroxy-5-(3-hydroxy-3-methylbutyl)benzyl]-2-phenylethylene|erythbidin C
3-Ethyl-3-hydroxy-1,3-ethano-1,3-propanospiro[1H-indole-2(3H),2-piperidine]-9-one
(12R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-3,5,7(20),15,17,18-hexaen-12-ol|2-O-methyl acerogenin A|acerogenin 2-methyl ether|acerogenin A methyl ether
3-(1,1-dimethylallyl)-8-(3,3-dimethylallyl)-7-methoxycoumarin
(3aS,5aR,12bS,12cR)-2,3,3a,4,5a,6,11,12,12b,12c-decahydro-3a,12b-dimethylfuro[3,2:5,6]cyclohepta[1,2:3,4]naphtho[1,8-bc]furan-7(1H)-one|limbatenolide A
(ent-12E)-15,16-Epoxy-1,3,12,13(16),14-clerodapentaen-18-oic acid
(2S,3R,4S,4aR,7S,7aS,3R,5R,Z)-2-(3,5-dimethylhept-1-enyl)-3,4-dihydroxy-7-methyl-4,4a,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5(3H)-one|fusidilactone E
(5R,7S,10S)-7alpha,16,7beta,20-diepoxycleistantha-8,11,13-trien-3-one|(5S,7S,10R)-7alpha,16-7beta,20-Diepoxycleistantha-8,11,13-trien-3-one|<5S,7S,10R>-7alpha,16: 7beta,20-diepoxycleistantha-8,11,13-triene-3-one
3-Ethyl-2,20-dioxabicyclo(14.3.1(eicosa-3,6,9,16,19-pentaen-12-yn-18-one
Me ester-(+_)-2,5-Dihydro-2-methoxy-3,4-dimethyl-5-oxo-2-furannonanoic acid
7a,8,10,11-tetrahydro-3,8,8,11a-tetramethyl-phenanthro(10,1bc)pyran5(4H),9(7H)-dione|<5S,7S,10S>-3-oxo-cleistantha-8,11,13-trien-(16 - 7beta)-olide|[5S,7S,10S]-3-oxo-cleistantha-8,11,13-trien-(16 - 7beta)-olide
3,4,18beta-cyclopropa-14-oxo-ent-abieta-7,13,15-dien-16,12-olide|retusolide C
(E)-methyl 3-[2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-6-yl]acrylate|8-(3,3-dimethylallyl)wenteria chromene|8-<3,3-dimethylallyl>-werneria chromene
4-Carbomethoxyathrixianon|4-Methoxycarbonylathrixianone
Artemotil
Artemotil is an artemisinin derivative. Artemotil, also known as β-arteether, is a semi-synthetic derivative of artemisinin and a fast acting blood schizonticide specifically indicated for the treatment of chloroquine-resistant Plasmodium falciparum malaria and cerebral malaria cases. P - Antiparasitic products, insecticides and repellents > P01 - Antiprotozoals > P01B - Antimalarials > P01BE - Artemisinin and derivatives, plain D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000981 - Antiprotozoal Agents D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C277 - Antiprotozoal Agent D009676 - Noxae > D016877 - Oxidants > D010545 - Peroxides Artemotil (β-Arteether) has antimalarial activity for the treatment of chloroquine-resistant Plasmodium falciparum malaria with an IC50 of 1.61 nM. Artemotil also has central nervous system (CNS) neurotoxicity and anorectic toxicity in rats, dogs and monkeys[1][2]. Artemotil (β-Arteether) has antimalarial activity for the treatment of chloroquine-resistant Plasmodium falciparum malaria with an IC50 of 1.61 nM. Artemotil also has central nervous system (CNS) neurotoxicity and anorectic toxicity in rats, dogs and monkeys[1][2].
praziquantel
P - Antiparasitic products, insecticides and repellents > P02 - Anthelmintics > P02B - Antitrematodals > P02BA - Quinoline derivatives and related substances D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8927; ORIGINAL_PRECURSOR_SCAN_NO 8925 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8934; ORIGINAL_PRECURSOR_SCAN_NO 8932 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8954; ORIGINAL_PRECURSOR_SCAN_NO 8953 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8977; ORIGINAL_PRECURSOR_SCAN_NO 8976 CONFIDENCE standard compound; INTERNAL_ID 164; DATASET 20200303_ENTACT_RP_MIX500; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8993; ORIGINAL_PRECURSOR_SCAN_NO 8991 CONFIDENCE standard compound; INTERNAL_ID 2202 [Raw Data] CB144_Praziquantel_pos_50eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_40eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_30eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_20eV_CB000054.txt [Raw Data] CB144_Praziquantel_pos_10eV_CB000054.txt CONFIDENCE standard compound; EAWAG_UCHEM_ID 3272
Oseltamivir
A cyclohexenecarboxylate ester that is the ethyl ester of oseltamivir acid. An antiviral prodrug (it is hydrolysed to the active free carboxylic acid in the liver), it is used to slow the spread of influenza. J - Antiinfectives for systemic use > J05 - Antivirals for systemic use > J05A - Direct acting antivirals > J05AH - Neuraminidase inhibitors COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials D000890 - Anti-Infective Agents > D000998 - Antiviral Agents C254 - Anti-Infective Agent > C281 - Antiviral Agent D004791 - Enzyme Inhibitors Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
C11-LAS (STANDARD MIX)
Auto-extracted from standard mix; CONFIDENCE Tentative identification: isomers possible (Level 3)
C11-LAS (SAMPLE)
Auto-extracted from 130925_neg_10.mzML; CONFIDENCE Tentative identification: isomers possible (Level 3)
granisetron
A - Alimentary tract and metabolism > A04 - Antiemetics and antinauseants > A04A - Antiemetics and antinauseants > A04AA - Serotonin (5ht3) antagonists C78272 - Agent Affecting Nervous System > C66885 - Serotonin Antagonist > C94726 - 5-HT3 Receptor Antagonist D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists 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 Granisetron (BRL 43694) is a serotonin 5-HT3 receptor antagonist used as an antiemetic to treat nausea and vomiting following chemotherapy.
Triptophenolide
Triptophenolide is a colorless crystalline plate isolated from ethyl acetate extracts of Tripterygium wilfordii. IC50 value: Target: In vitro: Triptophenolide can remarkably inhibit the delayed type hypersensitivity (DTH) reaction induced by DNCB and BSA; and diminished the peripheral blood ANAE+lymphocytes in rats and micc. Moreover, triptophenolide can dramatically increase the amount of total serum complement and significautly decrcase the serum antibody products (1gG ) of rats and mice. The phagocytosis of perioneal exudate macrophages in mice present double effects in vitro [1]. In vivo: Triptophenolide is a colorless crystalline plate isolated from ethyl acetate extracts of Tripterygium wilfordii. IC50 value: Target: In vitro: Triptophenolide can remarkably inhibit the delayed type hypersensitivity (DTH) reaction induced by DNCB and BSA; and diminished the peripheral blood ANAE+lymphocytes in rats and micc. Moreover, triptophenolide can dramatically increase the amount of total serum complement and significautly decrcase the serum antibody products (1gG ) of rats and mice. The phagocytosis of perioneal exudate macrophages in mice present double effects in vitro [1]. In vivo:
2-hydroxyethinylestradiol
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
19-Norpregna-1,3,5(10)-trien-20-yne-3,6,17-triol, (6b,17a)-
Apo-10'-bixinal
7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one
4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone
FA 17:3;O3
4-[(2,6-Diisopropylphenoxy)methyl]phenylboronic acid
2-[(2,6-Diisopropylphenoxy)methyl]phenylboronic acid
2-((4-Ethoxyphenyl)amino)-2-phenyl-N-propylacetamide
5,6,14,15-DIBENZO-1,4-DIOXA-8,12-DIAZACYCLOPENTADECA-5,14-DIENE
(2-n-benzylaminoethyl)-3-aminopropyl-trimethoxysilane,tech-90
4-[2-(3,4-DIHYDRO-6,7-DIMETHOXY-2(1H)-ISOQUINOLINYL)ETHYL]-BENZENAMINE
2-Methyl-2-propanyl 4-[(2S)-2-(methoxycarbonyl)-1-pyrrolidinyl]-1 -piperidinecarboxylate
buta-1,3-diene,N-(hydroxymethyl)prop-2-enamide,prop-2-enenitrile,styrene
1-(TERT-BUTOXYCARBONYL)-[1,4-BIPIPERIDINE]-4-CARBOXYLIC ACID
(8R,9S,10R,13S,14S)-10,13-Dimethylspiro[7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthrene-6,2-oxirane]-3,17(10H,14H)-dione
Trenbolone Acetate
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones > D045930 - Anabolic Agents C147908 - Hormone Therapy Agent > C548 - Therapeutic Hormone > C2360 - Anabolic Steroid
N,N,N,N-TETRAMETHYL-N-[TRIS(DIMETHYLAMINO)PHOSPHORANYLIDENE]PHOSPHORIC TRIAMIDE
Granisetronum
D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018373 - Peripheral Nervous System Agents > D001337 - Autonomic Agents D005765 - Gastrointestinal Agents > D000932 - Antiemetics D002491 - Central Nervous System Agents
2,4-bis(dimethoxymethyl)-2,4-bis(hydroxymethyl)pentane-1,5-diol
(R)-Praziquantel
C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent
2-(4-(1,1-Dimethylethyl)cyclohexyl)-3-hydroxy-1,4-naphthalenedione
Etidocaine hydrochloride
D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
2-[3-(2-Hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethanol
(2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
D020011 - Protective Agents > D000975 - Antioxidants > D002338 - Carotenoids
5,6,7,8,9,10-Hexahydro-4-hydroxy-3-(1-phenylpropyl)cycloocta[B]pyran-2-one
Yakuchinone A
Yakuchinone A is a natural product isolated from the fruit of Alpinia oxyphylla, which can induce apoptosis and has anticancer and anti-inflammatory activities[1]. Yakuchinone A is a natural product isolated from the fruit of Alpinia oxyphylla, which can induce apoptosis and has anticancer and anti-inflammatory activities[1].
(9R,10S,12S,13S,14R,16S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-indazolecarboxamide
(3,5-dimethylphenyl)[4-(3-ethyl-4H-1,2,4-triazol-4-yl)piperidino]methanone
2-[(3R,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
2-[(3S,6aR,8S,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
2-[(3R,6aR,8S,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
2-[(3R,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
(6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6S,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-methyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
(6R,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6R,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6S,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
(1R,9R,10S,12R,13S,14R,17S,18R)-13-ethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
5-Methyl-4,4-pentamethylene-2-para-tolylpephydropyrrolo(3,4-C)pyrrole-1,3-dione
(3S,4S)-5-Benzyloxy-3-(2-methoxyethoxymethoxy)-4-methylpentan-2-ol
3-Ethoxy-6-(5-methyl-1-methylthiomethoxy-4-hexenyl)-2-cyclohexen-1-one
Yakuchinone A
1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-3-heptanone is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone. Yakuchinone-A is a natural product found in Alpinia oxyphylla with data available. A ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. Yakuchinone A is a natural product isolated from the fruit of Alpinia oxyphylla, which can induce apoptosis and has anticancer and anti-inflammatory activities[1]. Yakuchinone A is a natural product isolated from the fruit of Alpinia oxyphylla, which can induce apoptosis and has anticancer and anti-inflammatory activities[1].
4-Hydroxy-5,5-diisopropyl-2,2-dimethyl-3,4-biphenylquinone
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
1,2,3,4-Tetrahydro-1-phenyl-4-(1-phenylethyl)naphthalene
1-phenyl-4-(2-phenylethyl)-1,2,3,4-tetrahydronaphthalene
(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid
A monounsaturated fatty acid that is (7Z)-heptadec-7-enoic acid which is substituted by a hydroxy group at position 14 and by oxo groups at positions 10 and 13.
methyl (2e)-3-[2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-6-yl]prop-2-enoate
(2r)-2,3-dihydroxypropyl (2e,4e,8e,13s)-13-hydroxytetradeca-2,4,8-trienoate
2,3,11-trihydroxy-4,6,6,10-tetramethyltricyclo[5.3.1.0⁴,¹¹]undecan-8-yl acetate
2,4b,8,8a-tetramethyl-10-oxo-6,9-dihydro-5h-phenanthren-3-yl acetate
(3s)-3-[(2s,4r,5s)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)indol-2-ol
(3s,6s)-6-[(1s,4r)-4-hydroperoxy-4-methylcyclohex-2-en-1-yl]-2,2,6-trimethyloxan-3-yl acetate
(2s,5s,7r,8s,17s)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹³,¹⁷]octadeca-1(11),13-diene-12,15-dione
(10ar)-5,6-dihydroxy-7-isopropyl-1,1,10a-trimethyl-2h-phenanthren-3-one
(2r,6as,7r,10ar)-2-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-3h,6ah,7h,8h,9h,10ah-cyclohexa[e]azulene-1,4-dione
2-(3-ethenylpiperidin-4-yl)-1-[3-(2-hydroxyethyl)-1h-indol-2-yl]ethanone
(2r,3s)-2,3,9-trimethyl-2-(4-methylpent-3-en-1-yl)-3h-furo[3,2-c]chromen-4-one
3-[2-(3-ethyl-1-methylpiperidin-4-ylidene)ethylidene]-7-methoxy-1h-indol-2-one
(1s,2r,7s,8r,17r)-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹³,¹⁷]octadeca-10,13-diene-12,15-dione
(3z)-3-{2-[(3s,4z)-3-ethyl-1-methylpiperidin-4-ylidene]ethylidene}-7-methoxyindol-2-ol
2-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione
12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
2-[(1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione
2,7,14-trimethyl-16-oxapentacyclo[9.7.0.0²,⁸.0⁵,⁷.0¹³,¹⁷]octadeca-10,13-diene-12,15-dione
(4ar)-5-hydroxy-7-isopropyl-1,1,4a-trimethyl-2,4-dihydrophenanthrene-3,6-dione
(3s)-3-[(2s,4s,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-3-(2-hydroxyethyl)indol-2-ol
(7s)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3h,4h,5h,6h-cyclodeca[c]furan-1-one
6-(4-hydroperoxy-4-methylcyclohex-2-en-1-yl)-2,2,6-trimethyloxan-3-yl acetate
15-(2-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-ol
(3e,7e,11z,14s)-4,8,12-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11-tetraene-15,17-dione
(2r,3r,6as,7r,10ar)-3-hydroxy-2,5-dimethyl-10-methylidene-7-(prop-1-en-2-yl)-2h,3h,6ah,7h,8h,9h,10ah-cyclohexa[e]azulene-1,4-dione
(9e)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
7-hydroxy-2-methyl-6,8-bis(3-methylbut-2-en-1-yl)chromen-4-one
2-(3,5-dimethylhept-1-en-1-yl)-3,4-dihydroxy-7-methyl-hexahydrofuro[3,4-b]pyran-5-one
2-(3,4,8-trihydroxy-3,8-dimethyl-octahydroazulen-5-yl)prop-2-en-1-yl acetate
2-[(5s,7s)-1,1,7-trimethyl-6-methylidene-3,4,5,7,8,9-hexahydro-2h-benzo[7]annulen-5-yl]benzene-1,4-diol
(2r,15r,16s,18r)-15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.0⁴,¹².0⁵,¹⁰.0¹⁶,¹⁸]icosa-4(12),5,7,9-tetraen-2-ol
7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
(1r,10s,11s)-6-ethyl-5,11-dimethyl-14-oxatetracyclo[9.3.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5-triene-8,12-dione
(1e,3z,6r,7r)-6-[(1e)-2-(furan-3-yl)ethenyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
(2r)-2-hydroxy-1-(7-hydroxy-6-isopropyl-2-methylnaphthalen-1-yl)-4-methylpent-3-en-1-one
(1r,3ar,4s,6r)-1,4,7-trimethyl-6-(2-methylprop-1-en-1-yl)-1h,2h,3h,3ah,4h,5h,6h,9h-phenaleno[1,2-d][1,3]dioxole
(2s,4'ar,8'ar)-2',5',5',8'a-tetramethyl-4'a,6',7',8'-tetrahydro-3h,4'h-spiro[1-benzofuran-2,1'-naphthalen]-5-ol
10-hydroxy-1,6,6,9a-tetramethyl-1h,2h,7h,8h,9h-phenanthro[1,2-b]furan-11-one
4-[(r)-[(2s,5r)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](hydroxy)methyl]quinolin-6-ol
methyl (2z)-3-(4-{[(2e,5e)-3,7-dimethylocta-2,5,7-trien-1-yl]oxy}phenyl)prop-2-enoate
13-hydroxy-3-isopropyl-1,8,13-trimethyltricyclo[7.4.1.0⁵,¹⁴]tetradeca-3,5,7,9(14)-tetraene-2,10-dione
15-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.0⁴,¹².0⁵,¹⁰.0¹⁶,¹⁸]icosa-4(12),5,7,9-tetraen-2-ol
15,16-epoxy-5,10-seco-clerodan-1(10),2,4,13(16),14-pentaen-18,19-olide
{"Ingredient_id": "HBIN001570","Ingredient_name": "15,16-epoxy-5,10-seco-clerodan-1(10),2,4,13(16),14-pentaen-18,19-olide","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "CC1CCC2=C(C=CC=CC1(C)CCC3=COC=C3)C(=O)OC2","Ingredient_weight": "312.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7198","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "101210628","DrugBank_id": "NA"}
15,16-epoxy-neo-clerodan-1,3,13(16),14-tetraen-18,19-olide
{"Ingredient_id": "HBIN001578","Ingredient_name": "15,16-epoxy-neo-clerodan-1,3,13(16),14-tetraen-18,19-olide","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "CC1CCC23COC(=O)C2=CC=CC3C1(C)CCC4=COC=C4","Ingredient_weight": "312.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "7175","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "5317151","DrugBank_id": "NA"}
1-oxo-salvibretol
{"Ingredient_id": "HBIN002949","Ingredient_name": "1-oxo-salvibretol","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "CC1=C2C(=O)CCC(C3(C2=C(C=C1)C=C(C3=O)C(C)C)C)(C)O","Ingredient_weight": "312.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "16404","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "10495322","DrugBank_id": "NA"}
20-methoxy-4,17(20)Z-pregnadiene-3,16-dione
{"Ingredient_id": "HBIN003422","Ingredient_name": "20-methoxy-4,17(20)Z-pregnadiene-3,16-dione","Alias": "NA","Ingredient_formula": "C21H28O2","Ingredient_Smile": "CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42314","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
3-acetoxy-17-oxo-estra-1,3,5(10)-triene
{"Ingredient_id": "HBIN007858","Ingredient_name": "3-acetoxy-17-oxo-estra-1,3,5(10)-triene","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C","Ingredient_weight": "312.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "273","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "92846","DrugBank_id": "NA"}
3-oxomicrostegiol
{"Ingredient_id": "HBIN009428","Ingredient_name": "3-oxomicrostegiol","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "CC1=C2CCC(=O)C(C3(C2=C(C=C1)C=C(C3=O)C(C)C)O)(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "16383","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
3-oxosaprorthoquinone
{"Ingredient_id": "HBIN009437","Ingredient_name": "3-oxosaprorthoquinone","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "16406","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3s,5r)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
{"Ingredient_id": "HBIN009647","Ingredient_name": "(3s,5r)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "COC(CC(CCC1=CC=C(C=C1)O)O)C=CC2=CC=CC=C2","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10410","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
(3s,5s)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
{"Ingredient_id": "HBIN009668","Ingredient_name": "(3s,5s)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "COC(CC(CCC1=CC=C(C=C1)O)O)C=CC2=CC=CC=C2","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "10411","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4β- Acetoxy- 9β,10β,15α-trihydroxyp robotrydial
{"Ingredient_id": "HBIN010263","Ingredient_name": "4\u03b2- Acetoxy- 9\u03b2,10\u03b2,15\u03b1-trihydroxyp robotrydial","Alias": "NA","Ingredient_formula": "C17H28O5","Ingredient_Smile": "CC1CC(C2C(CC3(C2(C1C(C3O)O)O)C)(C)C)OC(=O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "42940","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
5-methoxy-7-(4''-hydroxyphenyl)-1-phenyl-3-heptanone
{"Ingredient_id": "HBIN011743","Ingredient_name": "5-methoxy-7-(4''-hydroxyphenyl)-1-phenyl-3-heptanone","Alias": "NA","Ingredient_formula": "C20H24O3","Ingredient_Smile": "COC(CCC1=CC=C(C=C1)O)CC(=O)CCC2=CC=CC=C2","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "13960","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
avarone
{"Ingredient_id": "HBIN017394","Ingredient_name": "avarone","Alias": "NA","Ingredient_formula": "C21H28O2","Ingredient_Smile": "CC1CCC2(C(C1(C)CC3=CC(=O)C=CC3=O)CCC=C2C)C","Ingredient_weight": "312.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "10981;10982","PubChem_id": "72186","DrugBank_id": "NA"}
