Exact Mass: 292.112
Exact Mass Matches: 292.112
Found 500 metabolites which its exact mass value is equals to given mass value 292.112,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Picrotoxinin
Picrotoxinin belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Picrotoxinin is soluble (in water) and a very weakly acidic compound (based on its pKa). D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid. Picrotoxinin is a natural product found in Picrodendron baccatum and Anamirta cocculus with data available. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].
Coumatetralyl
CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9425; ORIGINAL_PRECURSOR_SCAN_NO 9423 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4993; ORIGINAL_PRECURSOR_SCAN_NO 4992 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9475; ORIGINAL_PRECURSOR_SCAN_NO 9473 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9525; ORIGINAL_PRECURSOR_SCAN_NO 9523 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4997; ORIGINAL_PRECURSOR_SCAN_NO 4994 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9512; ORIGINAL_PRECURSOR_SCAN_NO 9510 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9466; ORIGINAL_PRECURSOR_SCAN_NO 9465 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4985; ORIGINAL_PRECURSOR_SCAN_NO 4984 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9526; ORIGINAL_PRECURSOR_SCAN_NO 9525 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4976; ORIGINAL_PRECURSOR_SCAN_NO 4974 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4948; ORIGINAL_PRECURSOR_SCAN_NO 4946 CONFIDENCE standard compound; INTERNAL_ID 710; DATASET 20200303_ENTACT_RP_MIX506; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 4987; ORIGINAL_PRECURSOR_SCAN_NO 4984 D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins
(1R,5aS,6R)-4a-Hydroxy-1,4,4a,5,5a,6,9,10a-octahydrophenazine-1,6-dicarboxylate
(S)-Angelicain
(S)-Angelicain is found in fats and oils. (S)-Angelicain is a constituent of Angelica archangelica (angelica) (S)-Angelicain is an organic heterotricyclic compound and an oxacycle. Angelicain (Norcimifugin) is a constituent of Cimicifuga foetida with anti-inflammatory activity[1]. Angelicain (Norcimifugin) is a constituent of Cimicifuga foetida with anti-inflammatory activity[1].
Pantoyllactone glucoside
Pantoyllactone glucoside is found in cereals and cereal products. Pantoyllactone glucoside is isolated from rice seedlings (Oryza sativa). Isolated from rice seedlings (Oryza sativa). Pantoyllactone glucoside is found in cereals and cereal products.
(2S,4S)-Monatin
(2S,4S)-Monatin is a constituent of the roots of Schlerochiton ilicifolius. High intensity sweetener. Constituent of the roots of Schlerochiton ilicifolius. High intensity sweetener
(all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one
(all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one is found in herbs and spices. (all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one is a constituent of the rhizomes of Curcuma domestica (turmeric). Constituent of the rhizomes of Curcuma domestica (turmeric). (all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one is found in herbs and spices.
N-gamma-Glutamyl-S-propylcysteine
Isolated from garlic (Allium sativum) and chives (Allium schoenoprasum). N-gamma-Glutamyl-S-propylcysteine is found in many foods, some of which are garlic, chives, soft-necked garlic, and onion-family vegetables. N-gamma-Glutamyl-S-propylcysteine is found in chives. N-gamma-Glutamyl-S-propylcysteine is isolated from garlic (Allium sativum) and chives (Allium schoenoprasum).
trans-Grandmarin
cis-Grandmarin is found in citrus. cis-Grandmarin is a constituent of Citrus natsudaidai. Constituent of Citrus hybrids. trans-Grandmarin is found in citrus.
Histidylhistidine
Histidylhistidine is a dipeptide composed of two histidine residues. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Canavaninosuccinate
Canavaninosuccinate is formed from ureidohomoserine and aspartate by a human or bovine liver extract that had high argininosuccinate synthetase (EC 6.3.4.5) activity, and the subsequent formation of guanidinosuccinate is done by reductive cleavage. In the presence of ATP the optimum pH for the synthetic reaction is 8.4. This reaction can be carried out in either a tris(hydroxymethyl)aminomethane or borate buffer. Subsequent addition of dithiothreitol in the presence of Fe2+ resulted in the cleavage of some of the synthesized canavaninosuccinate to form guanidinosuccinate and homoserine. Synthesis of canavaninosuccinate was strongly inhibited by added argininosuccinate, less so by canavaninosuccinate, arginine, canavanine, glycine, or 2,3-dimercaptopropanol. All the reactions, starting with canavaninosuccinate and down to the formation of guanidinoacetate and guanidinosuccinate have been demonstrated in human tissue ( (PMID: 241511) [HMDB]. Canavaninosuccinate is found in many foods, some of which are common grape, guava, bamboo shoots, and cabbage. Canavaninosuccinate is formed from ureidohomoserine and aspartate by a human or bovine liver extract that had high argininosuccinate synthetase (EC 6.3.4.5) activity, and the subsequent formation of guanidinosuccinate is done by reductive cleavage. In the presence of ATP the optimum pH for the synthetic reaction is 8.4. This reaction can be carried out in either a tris(hydroxymethyl)aminomethane or borate buffer. Subsequent addition of dithiothreitol in the presence of Fe2+ resulted in the cleavage of some of the synthesized canavaninosuccinate to form guanidinosuccinate and homoserine. Synthesis of canavaninosuccinate was strongly inhibited by added argininosuccinate, less so by canavaninosuccinate, arginine, canavanine, glycine, or 2,3-dimercaptopropanol. All the reactions, starting with canavaninosuccinate and down to the formation of guanidinoacetate and guanidinosuccinate have been demonstrated in human tissue ( (PMID: 241511).
(+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one
1-(2-Aminoacetyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
Climbazole
C254 - Anti-Infective Agent > C514 - Antifungal Agent CONFIDENCE standard compound; INTERNAL_ID 8183
Benzyldiphenylphosphine oxide
http://casmi-contest.org/challenges-cat1-2.shtml; CASMI2012 LC Challenge 13
plectranthon C|Plectranthon C ( = 3-Hydroxy-7,8-dimethyl-2-(prop-2-enyl)phenanthren-1,4-dion)|Plectranthone C
O1-(2-Aethyl-butyryl)-beta-D-glucopyranuronsaeure|O1-(2-ethyl-butyryl)-beta-D-glucopyranuronic acid
(3R,4S,4aR)-3,4,7-trihydroxy-9-methoxy-1-methyl-2,3,4,4a-tetrahydro-6H-benzo[c]chromen-6-one|Neoaltenuene
(3S)-2,2-dimethyl-3,5-dihydroxy-8-hydroxymethyl-3,4-dihydro-2H,6H-benzo<1,2-b:5,4-b>dipyran-6-one|(3S)-2,2-dimethyl-3,5-dihydroxy-8-hydroxymethyl-3,4-dihydro-2H,6H-benzo[1,2-b:5,4-b]dipyran-6-one
3-(1-Hydroxy-1-methylethyl)-5-methoxy-2,3-dihydro-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one
(+)-7-(3-methyl-4-carboxybutanoxy)umbelliferone methyl ester
5,7-dihydroxy-2-hydroxy-methyl-8-[(2E)-4-hydroxy-3-methylbut-2-enyl]-4H-1-benzopyran-4-one
5,8-dihydroxy-7-(2-hydroxypropyl)-2-methoxy-6-methylnaphthalene-1,4-dione
threo-(1Z)-(-)-5-(2,3-Dihydroxy-1-methoxy-3-phenylpropylidene)-4-methoxy-2(5H)-furanone
(Z)-6-acetyl-3-(1,2-dihydroxypropylidene)-5-hydroxy-8-methylchroman-2-one
1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-propan-1,2,3-triol
5-(3-carboxy-3-methyl-2E-allyloxy)-3-methoxy-4-methylphthalide
(2S,3aR,9aS)-3a,8,9a-trihydroxy-2,3,3-trimethyl-2,3,3a,9a-tetrahydronaphtho[2,3-b]furan-4,9-dione|chiritalone A
3-<(N-acetyl-L-seryl)amino>-3,6-dideoxy-D-glucose|3-[(N-acetyl-L-seryl)amino]-3,6-dideoxy-D-glucose
3,4-dihydroxy-6-methoxy-7-(3,3-dimethylallyloxy)-coumarin
(E)-4-[(1,3-dihydro-7-hydroxy-4,6-dimethyl-1-oxo-5-isobenzofuranyl)oxy]-2-methyl-2-butenoic acid|(E)-5-(3-carboxy-2-butenyloxy)-7-hydroxy-4,6-dimethylphthalide
(+)-fatouain C|(+)-threo-6-(1,2-dihydroxy-3-methylbut-3-enyl)-8-hydroxy-7-methoxy-[2H]-chromen-2-one
8-(1,2-dihydroxy-1-methylethyl)-6-methoxy-8,9-dihydrofuro[2,3-h]chromen-2-one|hedyotiscone C
2,7-Dimethyl-2-(4-methyl-3-pentenyl)-8-chloro-2H-1-benzopyran-5-ol
2-(trans-1,4-dihydroxycyclohexyl)-5,7-dihydroxychromone
3,7,10a-trimethoxy-1,4,4a,10a-tetrahydrodibenzo-p-dioxin-1-one
O1-((1Xi)-trans-2-hydroxy-cyclohexyl)-beta-D-glucopyranuronic acid|O1-((1Xi)-trans-2-Hydroxy-cyclohexyl)-beta-D-glucopyranuronsaeure
(2beta,4alpha,5beta,6alpha,8alpha)-4,5-Epoxy-6-hydroxy-1(10),11(13)-germacradiene-12,8:14,2-diolide
(1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
2-(trans-1,4-Dihydroxy-cyclohexyl)-5,7-dihydroxy-chromone
2-(1,4-Dihydroxycyclohexyl)-5,7-dihydroxychromen-4-one is a natural product found in Macrothelypteris torresiana with data available.
Climbazol
C254 - Anti-Infective Agent > C514 - Antifungal Agent CONFIDENCE standard compound; INTERNAL_ID 2364 CONFIDENCE standard compound; EAWAG_UCHEM_ID 2739
Picrotoxinin
D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists relative retention time with respect to 9-anthracene Carboxylic Acid is 0.577 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.570 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.573 Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].
4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one
5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one
C15H16O6_(2S,3S,4aS)-2,3,7-Trihydroxy-9-methoxy-4a-methyl-2,3,4,4a-tetrahydro-6H-benzo[c]chromen-6-one
C15H16O6_6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl
C12H20O8_(3R)-4,4-Dimethyl-2-oxotetrahydro-3-furanyl beta-D-glucopyranoside
methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradeca-2,5-diene-5-carboxylate
5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one
4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one
(3R)-4,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one
COUMATETRALYL
D006401 - Hematologic Agents > D000925 - Anticoagulants > D015110 - 4-Hydroxycoumarins
4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one_major
methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹?.0?,¹?]tetradeca-2,5-diene-5-carboxylate
His-his
A dipeptide formed from two L-histidine residues.
Angelicain
Angelicain (Norcimifugin) is a constituent of Cimicifuga foetida with anti-inflammatory activity[1]. Angelicain (Norcimifugin) is a constituent of Cimicifuga foetida with anti-inflammatory activity[1].
trans-Grandmarin
(all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one
Pantoyllactone glucoside
TERT-BUTYL 2-(TRIFLUOROMETHYL)-5,6-DIHYDRO-[1,2,4]TRIAZOLO[1,5-A]PYRAZINE-7(8H)-CARBOXYLATE
beta-Alanine, N-(2-aminoethyl)-N-[2-(2-carboxyethoxy)ethyl]-, N-coco acyl derivs., disodium salts
4-(3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-TRIFLUOROMETHYLPHENYLAMINE
ETHYL 1-(4-CHLOROPHENYL)-5-PROPYL-1H-PYRAZOLE-4-CARBOXYLATE
4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
N-tert-Butoxycarbonyl-S-acetamidomethyl-D-cysteine
5-tert-butylsulfonyl-2-pyridin-2-ylpyrimidin-4-amine
methyl 4-hydroxy-5,6,8-trimethoxynaphthalene-2-carboxylate
5(4H)-Oxazolone,4-[[4-(dimethylamino)phenyl]methylene]-2-phenyl-
4-(N-Ethyl-N-2-hydroxyethyl)-2-methylphenylenediamine sulfate
8-(1-butoxyethenyl)-7-chloro-2-methoxy-1,5-naphthyridine
ethyl 6-(2-cyclopentylethyl)imidazo[2,1-b]thiazole-5-carboxylate
4-Quinolinecarboxylic acid, 2-((2,4-dimethylphenyl)amino)-
3-methoxy-1-(3,4,5-trimethoxyphenyl)pyridazin-4-one
((4-((4-FLUOROPHENYL)ETHYNYL)PHENYL)ETHYNYL)TRIMETHYLSILANE
2-(3,4-DIHYDROISOQUINOLIN-2(1H)-YL)-5-(TRIFLUOROMETHYL)ANILINE
1-Phenyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
Ethyl 4-hydroxy-1-(2-methoxyethyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
tert-Butyl 3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
N-benzyl-2-(1H-indol-3-yl)-N-methyl-2-oxo-acetamide
1H-Pyrrolo[2,3-b]pyridine-5-carboxylicacid,1-[[2-(triMethylsilyl)ethoxy]Methyl]-
Pyrimido[1,2-a]benzimidazol-4-amine, N-(3-fluorophenyl)-2-methyl- (9CI)
5-tert-butylsulfonyl-2-pyridin-4-ylpyrimidin-4-amine
BENZYL 4-(AMINOMETHYL)PHENYL CARBAMATE HYDROCHLORIDE
2-Chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
2-(4-dimethylamino-phenyl)-quinoline-4-carboxylic acid
1-Benzyl-3-methoxy-piperidin-4-ylamine dihydrochloride
7,8,10,11,13,14-Hexahydro-[1,4,7,10]tetraoxacyclododecino[2,3-g]quinazolin-4(3H)-one
5-[(DIMETHYLAMINO)METHYL]-3-(1-METHYL-1H-INDOL-3-YL)-1,2,4-OXADIAZOLEHCL
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalic acid
1,3,5,7-tetramethyl-6-phenyl-2,4,8-trioxa-6-phosphaadamantane
2-(1H-1,2,3-TRIAZOL-4-YL)PYRIDINE AND 2-(2H-1,2,3-TRIAZOL-4-YL)PYRIDINE
(2-(TRIETHYLSILYL)BENZO[B]THIOPHEN-7-YL)BORONIC ACID
2-(1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YLMETHYL)-ISOINDOLE-1,3-DIONE
Bifluranol
C147908 - Hormone Therapy Agent > C547 - Hormone Antagonist > C242 - Anti-Androgen
(4S)-2-((1H-Indol-3-yl)methyl)-4-amino-2-hydroxypentanedioic acid
1-({2-[2-(4-Chlorophenyl)ethyl]-1,3-Dioxolan-2-Yl}methyl)-1h-Imidazole
(3aS)-3a-hydroxy-5-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
(3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one
4-[4-(2,5-Dioxo-pyrrolidin-1-YL)-phenylamino]-4-hydroxy-butyric acid
6H-Dibenzo[b,d]pyran-6-one, 2,3,4,4a-tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-, (2R,3R,4aR)-rel-
7-methyl-N-(4-(trifluoromethyl)phenyl)imidazo[1,2-a]pyrimidin-5-amine
2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose
4-[(4E,6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]cyclohexa-3,5-diene-1,2-dione
2-[[amino-[[(3S)-3-amino-3-carboxypropoxy]amino]methylidene]amino]butanedioic acid
(5E,8E)-9-(4-chlorophenyl)-7,7-dimethylnona-5,8-dienoic acid
[3-Carboxy-2-(4-methylsulfanyl-2-oxobutanoyl)oxypropyl]-trimethylazanium
(1E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
(2E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one
3-[4-(2-hydroxyethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
3-methoxy-N-(5-methyl-2-pyridinyl)-2-naphthalenecarboxamide
(S)-climbazole
COVID info from PDB, Protein Data Bank Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS
azanigerone F
An azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7.
6-amino-3-(methoxymethyl)-5-spiro[2H-pyrano[2,3-c]pyrazole-4,4-thiane]carbonitrile
N-(3,4-Dimethoxybenzylidene)-3-(ethylthio)-4H-1,2,4-triazol-4-amine
4-Phenyl-2-[(pyridin-3-ylamino)methylidene]cyclohexane-1,3-dione
1-(3,5-Dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)-2-propanol
5-(cyclohexylmethyl)-3-thiophen-2-yl-1H-pyridazin-6-one;hydrate
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
2-[(2R,3R,6R)-2-(hydroxymethyl)-3-[[oxo(pyridin-4-yl)methyl]amino]-3,6-dihydro-2H-pyran-6-yl]acetic acid
(1R,5S)-3-methylsulfonyl-7-[4-[(E)-prop-1-enyl]phenyl]-3,6-diazabicyclo[3.1.1]heptane
(allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onic acid
2-[2-(6-Hydroxy-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one
2-[2-(1,3-Benzodioxol-5-yl)ethyl]-5-hydroxy-4-methoxy-2,3-dihydropyran-6-one
2-[2-(1,3-Benzodioxol-5-yl)-1-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
2-[2-(1,3-Benzodioxol-5-yl)-2-hydroxyethyl]-4-methoxy-2,3-dihydropyran-6-one
Methyl 2-(N-((4S,5R)-4-methyl-5-phenyl-2-oxazolidinone-3-carbamoyl))aminoacetate
Picrotoxinin
Picrotoxinin is a picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. It has a role as a plant metabolite, a GABA antagonist and a serotonergic antagonist. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone and a picrotoxane sesquiterpenoid. Picrotoxinin is a natural product found in Picrodendron baccatum and Anamirta cocculus with data available. A picrotoxane sesquiterpenoid that is 3a,4,5,6,7,7a-hexahydro-1H-indene-3,7-dicarboxylic acid which is substituted at positions 3a, 6, and 7a by methyl, isopropenyl, and hydroxy groups, respectively; in which the double bond at position 2-3 has been epoxidised; and in which the carboxy groups at positions 3 and 7 have undergone gamma-lactone formation by O-alkylation to positions 4 and 5, respectively. A component of picrotoxin. D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018756 - GABA Antagonists Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1]. Picrotoxinin, a potent convulsant, is a chloride channel blocker. Picrotoxinin is a noncompetitive GABAA receptor antagonist, which negatively modulates the action of GABA on GABAA receptors. Picrotoxinin inhibits α1β2γ2L GABAA receptor with an IC50 of 1.15 μM[1].
4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
1,7-bis-(4-hydroxyphenyl)-2,4,6-heptatrienone
An enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation.
1,7-bis (4-hydroxyphenyl)-1,4,6-heptatrien-3-one
A diarylheptanoid that is 1,4,6-heptatrien-3-one substituted by 4-hydroxypheny group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma domestica and Etlingera elatior.
3'-Azido-3'-deoxyadenosine
3'-Azido-3'-deoxyadenosine is a purine nucleoside analogue. Purine nucleoside analogs have broad antitumor activity targeting indolent lymphoid malignancies. Anticancer mechanisms in this process rely on inhibition of DNA synthesis, induction of apoptosis, etc[1]. 3'-Azido-3'-deoxyadenosine is a click chemistry reagent, it contains an Azide group and can undergo copper-catalyzed azide-alkyne cycloaddition reaction (CuAAc) with molecules containing Alkyne groups. Strain-promoted alkyne-azide cycloaddition (SPAAC) can also occur with molecules containing DBCO or BCN groups.
Carnostatine (hydrochloride)
Carnostatine hydrochloride (SAN9812 hydrochloride) is a potent and selective carnosinase 1 (CN1) inhibitor with a Ki of 11 nM for human recombinant CN1. Carnostatine hydrochloride can be used for the treatment of diabetic nephropathy (DN)[1].
3-ethyl-6h,7h-indolo[2,3-a]quinolizine-2-carboxylic acid
3-(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)-2-methylpropanoic acid
(2r,3s,4as)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2h,3h,4h-benzo[c]chromen-6-one
4-hydroxy-3-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-5,6-dimethylpyran-2-one
6-(3-methylbut-2-en-1-yl)phenazine-1-carboxylic acid
methyl (2e)-7-[(e)-benzoyloxy]-6-hydroxy-4-oxohept-2-enoate
(1r,2r,6s,7z,9s,11s)-9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,12(15)-diene-4,13-dione
(4s,6s)-6-methyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-one
4-hydroxy-6-methoxy-15-methyl-9,14,16-trioxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadeca-3,5,7-trien-13-one
(1r,9r,12s)-3,6-dihydroxy-4-methoxy-12-(2-oxopropyl)-11-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-8-one
5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-2-(hydroxymethyl)chromen-4-one
1,8,9a-trihydroxy-3,4a-dimethyl-2,3-dihydro-1h-xanthene-4,9-dione
1-(4-methoxy-1-benzofuran-5-yl)-3-(4-methylphenyl)prop-2-en-1-one
5,7-dihydroxy-8-(4-hydroxy-3-methylbut-2-en-1-yl)-2-(hydroxymethyl)chromen-4-one
3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione
methyl (1s,4as,7s,7ar)-4'-ethyl-1-hydroxy-5'-oxo-4a,7a-dihydro-1h-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
(2e,4e)-5-[(3r,6r,7r)-6,7-dihydroxy-7-methyl-8-oxo-4,6-dihydro-3h-2-benzopyran-3-yl]penta-2,4-dienoic acid
(1r)-1-hydroxy-1,4-dimethyl-2h,3h-cyclopenta[b]anthracene-5,10-dione
4a-hydroxy-1,4-dimethyl-2h,3h-cyclopenta[b]anthracene-5,10-dione
(1r,2r)-2-hydroxy-2-[(2r,3s)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl acetate
1,7-double-(4-Hydroxyphenyl)-1,4,6-Cycloheptatriene-3-ketone
{"Ingredient_id": "HBIN002043","Ingredient_name": "1,7-double-(4-Hydroxyphenyl)-1,4,6-Cycloheptatriene-3-ketone","Alias": "NA","Ingredient_formula": "C19H16O3","Ingredient_Smile": "C1=CC(=CC=C1C=CC=CC(=O)C=CC2=CC=C(C=C2)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "41353","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
3,4-dihydro-2-methyl-2h-pyran-3,4-diol; (2s,3r,4s)-form,4-o-beta-d-glucopyranoside
{"Ingredient_id": "HBIN007349","Ingredient_name": "3,4-dihydro-2-methyl-2h-pyran-3,4-diol; (2s,3r,4s)-form,4-o-beta-d-glucopyranoside","Alias": "NA","Ingredient_formula": "C12H20O8","Ingredient_Smile": "NA","Ingredient_weight": "292.28","OB_score": "NA","CAS_id": "81793-76-2","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8299","PubChem_id": "NA","DrugBank_id": "NA"}
3,4-dihydro-2-methyl-2h-pyran-3,4-diol; (2s,3s,4s)-form,4-o-beta-d-glucopyranoside
{"Ingredient_id": "HBIN007350","Ingredient_name": "3,4-dihydro-2-methyl-2h-pyran-3,4-diol; (2s,3s,4s)-form,4-o-beta-d-glucopyranoside","Alias": "NA","Ingredient_formula": "C12H20O8","Ingredient_Smile": "NA","Ingredient_weight": "292.28","OB_score": "NA","CAS_id": "94323-77-0","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8298","PubChem_id": "NA","DrugBank_id": "NA"}
(3r,5r)-3-(β-d-glucopyranosyloxy)-5-hexanolide
{"Ingredient_id": "HBIN009549","Ingredient_name": "(3r,5r)-3-(\u03b2-d-glucopyranosyloxy)-5-hexanolide","Alias": "NA","Ingredient_formula": "C12H20O8","Ingredient_Smile": "CC1CC(CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "8688","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
8-acetyl goniofufurone
{"Ingredient_id": "HBIN013611","Ingredient_name": "8-acetyl goniofufurone","Alias": "NA","Ingredient_formula": "C15H16O6","Ingredient_Smile": "CC(=O)OC(C1C(C2C(O1)CC(=O)O2)O)C3=CC=CC=C3","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "404","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
8-o-acetylgoniotriol
{"Ingredient_id": "HBIN013841","Ingredient_name": "8-o-acetylgoniotriol","Alias": "NA","Ingredient_formula": "C15H16O6","Ingredient_Smile": "CC(=O)OC(C1=CC=CC=C1)C(C2C(C=CC(=O)O2)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "405","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
allamdin
{"Ingredient_id": "HBIN015191","Ingredient_name": "allamdin","Alias": "NA","Ingredient_formula": "C15H16O6","Ingredient_Smile": "CCC1=CC2(C=CC3C2C(OC=C3C(=O)OC)O)OC1=O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "915","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
