Exact Mass: 316.1399
Exact Mass Matches: 316.1399
Found 500 metabolites which its exact mass value is equals to given mass value 316.1399,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Combretastatin_A-4
Combretastatin A4 is a stilbenoid. Combretastatin A4 is a natural product found in Combretum caffrum with data available. Combretastatin A-4 is an inhibitor of microtubule polymerization derived from the South African willow bush which causes mitotic arrest and selectively targets and reduces or destroys existing blood vessels, causing decreased tumor blood supply. C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C273 - Antimitotic Agent D000970 - Antineoplastic Agents Combretastatin A4 is a microtubule-targeting agent that binds β-tubulin with Kd of 0.4 μM.
Bupirimate
CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9085; ORIGINAL_PRECURSOR_SCAN_NO 9084 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9038; ORIGINAL_PRECURSOR_SCAN_NO 9035 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9048; ORIGINAL_PRECURSOR_SCAN_NO 9045 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9016; ORIGINAL_PRECURSOR_SCAN_NO 9014 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9062; ORIGINAL_PRECURSOR_SCAN_NO 9060 CONFIDENCE standard compound; INTERNAL_ID 355; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 9072; ORIGINAL_PRECURSOR_SCAN_NO 9070 CONFIDENCE standard compound; INTERNAL_ID 8454 CONFIDENCE standard compound; INTERNAL_ID 2585
Timolol
Timolol is only found in individuals that have used or taken this drug. It is a beta-adrenergic antagonist similar in action to propranolol. The levo-isomer is the more active. Timolol has been proposed as an antihypertensive, antiarrhythmic, antiangina, and antiglaucoma agent. It is also used in the treatment of migraine disorders and tremor. [PubChem]Like propranolol and nadolol, timolol competes with adrenergic neurotransmitters such as catecholamines for binding at beta(1)-adrenergic receptors in the heart and vascular smooth muscle and beta(2)-receptors in the bronchial and vascular smooth muscle. Beta(1)-receptor blockade results in a decrease in resting and exercise heart rate and cardiac output, a decrease in both systolic and diastolic blood pressure, and, possibly, a reduction in reflex orthostatic hypotension. Beta(2)-blockade results in an increase in peripheral vascular resistance. The exact mechanism whereby timolol reduces ocular pressure is still not known. The most likely action is by decreasing the secretion of aqueous humor. C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents
Sorgolactone
Sorgolactone is found in cereals and cereal products. Sorgolactone is isolated from the roots of Sorghum bicolor (sorghum) (genuine host plant for Striga species) Strigolactones are plant hormones that have been implicated in inhibition of shoot branching. Strigolactones are carotenoid-derived and trigger germination of parasitic plant seeds (for example striga from which they gained their name) and stimulate symbiotic mycorrhizal fungi. Strigolactones contain a labile ether bond that is easily hydrolysed in the rhizosphere meaning that there is a large concentration gradient between areas near the root and those further away. Isolated from the roots of Sorghum bicolor (sorghum) (genuine host plant for Striga subspecies)
O-Methylodoratol
A member of the class of dihydrochalcones that is the 2-O-methyl derivative of odoratol.
N(beta)-Epoxysuccinamoyl-diaminopropionyl-valine
Timolol
C - Cardiovascular system > C07 - Beta blocking agents > C07A - Beta blocking agents > C07AA - Beta blocking agents, non-selective S - Sensory organs > S01 - Ophthalmologicals > S01E - Antiglaucoma preparations and miotics > S01ED - Beta blocking agents C78272 - Agent Affecting Nervous System > C29747 - Adrenergic Agent > C72900 - Adrenergic Antagonist D018377 - Neurotransmitter Agents > D018663 - Adrenergic Agents > D018674 - Adrenergic Antagonists D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents CONFIDENCE standard compound; EAWAG_UCHEM_ID 3210 KEIO_ID T098; [MS2] KO009303 KEIO_ID T098; [MS3] KO009304 KEIO_ID T098
Hydroxytyrosol 1-O-glucoside
Hydroxytyrosol 1-O-glucoside is found in fruits. Hydroxytyrosol 1-O-glucoside is a constituent of Prunus sp. Constituent of Prunus species Hydroxytyrosol 1-O-glucoside is found in fruits.
Vanilloloside
Vanilloloside is found in herbs and spices. Vanilloloside is isolated from unripe vanilla pod. Isolated from unripe vanilla pods. Vanilloloside is found in herbs and spices.
10-Hydroxy-8-nor-2-fenchanone glucoside
10-Hydroxy-8-nor-2-fenchanone glucoside is found in herbs and spices. 10-Hydroxy-8-nor-2-fenchanone glucoside is a constituent of Foeniculum vulgare (fennel). Constituent of Foeniculum vulgare (fennel). 10-Hydroxy-8-nor-2-fenchanone glucoside is found in herbs and spices.
7-Hydroxy-2',3',4'-trimethoxyisoflavan
7-Hydroxy-2,3,4-trimethoxyisoflavan is found in alfalfa. 7-Hydroxy-2,3,4-trimethoxyisoflavan is a constituent of Medicago sativa (alfalfa). Constituent of Medicago sativa (alfalfa). 7-Hydroxy-2,3,4-trimethoxyisoflavan is found in alfalfa and pulses.
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate is found in fruits. Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate is a constituent of Passiflora quadrangularis (giant grandilla) Constituent of Passiflora quadrangularis (giant grandilla). Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate is found in fruits.
7-Hydroxy-2',4',5'-trimethoxyisoflavan
7-Hydroxy-2,4,5-trimethoxyisoflavan is found in alfalfa. 7-Hydroxy-2,4,5-trimethoxyisoflavan is isolated from the leaves of Medicago sativa (alfalfa). Isolated from the leaves of Medicago sativa (alfalfa). 7-Hydroxy-2,4,5-trimethoxyisoflavan is found in alfalfa and pulses.
5'-Hydroxy-3',4',7-trimethoxyflavan
5-Hydroxy-3,4,7-trimethoxyflavan is found in fruits. 5-Hydroxy-3,4,7-trimethoxyflavan is a constituent of the roots of Muntingia calabura (Jamaica cherry). Constituent of the roots of Muntingia calabura (Jamaica cherry). 5-Hydroxy-3,4,7-trimethoxyflavan is found in fruits.
8-Hydroxydesmethylclomipramine
8-Hydroxydesmethylclomipramine is a metabolite of clomipramine. Clomipramine (trademarked as Anafranil) is a tricyclic antidepressant (TCA). It was developed in the 1960s by the Swiss drug manufacturer Geigy (now known as Novartis) and has been in clinical use worldwide ever since. (Wikipedia)
N,N'-Bis(salicylidene)-1,2-phenylenediamine
D000893 - Anti-Inflammatory Agents > D000894 - Anti-Inflammatory Agents, Non-Steroidal > D012459 - Salicylates
6-Hydroxyazapropazone
(E)-N-(3-(3-(4-Fluorophenoxy)phenyl)-1-(R,S)-methylprop-2-enyl)-N-hydroxyurea
Isocombretastatin A4
D000970 - Antineoplastic Agents
Loureirin B
Loureirin B is a natural product found in Garcinia dulcis with data available. Loureirin B, a flavonoid extracted from Dracaena cochinchinensis, is an inhibitor of plasminogen activator inhibitor-1 (PAI-1), with an IC50 of 26.10?μM; Loureirin B also inhibits KATP, the phosphorylation of ERK and JNK, and has anti-diabetic activity. Loureirin B, a flavonoid extracted from Dracaena cochinchinensis, is an inhibitor of plasminogen activator inhibitor-1 (PAI-1), with an IC50 of 26.10?μM; Loureirin B also inhibits KATP, the phosphorylation of ERK and JNK, and has anti-diabetic activity. Loureirin B, a flavonoid extracted from Dracaena cochinchinensis, is an inhibitor of plasminogen activator inhibitor-1 (PAI-1), with an IC50 of 26.10?μM; Loureirin B also inhibits KATP, the phosphorylation of ERK and JNK, and has anti-diabetic activity.
Loureirin
Loureirin B is a natural product found in Garcinia dulcis with data available. Loureirin B, a flavonoid extracted from Dracaena cochinchinensis, is an inhibitor of plasminogen activator inhibitor-1 (PAI-1), with an IC50 of 26.10?μM; Loureirin B also inhibits KATP, the phosphorylation of ERK and JNK, and has anti-diabetic activity. Loureirin B, a flavonoid extracted from Dracaena cochinchinensis, is an inhibitor of plasminogen activator inhibitor-1 (PAI-1), with an IC50 of 26.10?μM; Loureirin B also inhibits KATP, the phosphorylation of ERK and JNK, and has anti-diabetic activity. Loureirin B, a flavonoid extracted from Dracaena cochinchinensis, is an inhibitor of plasminogen activator inhibitor-1 (PAI-1), with an IC50 of 26.10?μM; Loureirin B also inhibits KATP, the phosphorylation of ERK and JNK, and has anti-diabetic activity.
7-Hydroxy-2,3,4,6-tetramethoxy-9,10-dihydrophenanthrene
2-Hydroxy-3,4,6,7-tetramethoxy-9,10-dihydrophenanthrene
3-Hydroxy-2,4,6,7-tetramethoxy-9,10-dihydrophenanthrene
2-(3,5-Dimethoxyphenyl)-3,4-dihydro-7-methoxy-2H-1-benzopyran-5-ol
Xanthocillin X dimethyl ether
Xanthocillin X permethyl ether is a natural compound isolated from fungal extracts, with Aβ-42 lowering activity[1].
(2S)-4-Hydroxy-5,7,3-trimethoxyflavan
4,2,6-Trihydroxy-4-methoxy-3,5-dimethyldihydrochalcone
Ethyl 2-[4-(aminocarbonyl)piperidino]-3-cyano-6-methylisonicotinate
2H-1-Benzopyran-3-ol, 3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-
meso-(rel-7S,8S,7R,8R)-3,4,3,4-Tetrahydroxy-7,7-epoxylignan
2,3,6,7-Tetramethoxy-9,10-dihydrophenanthrene-4-ol
6-O-Nicotinoyltetrahydrocantleyine|O-nicotinoyl-6-tetrahydrocantleyine
3,6a-Dimethyl-9-(2-methylbutyryl)-9,9a-dihydro-6H-furo[2,3-h]-2-benzopyran-6,8(6aH)-dione
1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3,4-methylenedioxyphenyl)-propane|2,4-Di-Me,3,4-methylene ether-1-(3,4-Dihydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propane
2-Phenethyl-4-[(E)-(1H-indole-3-yl)methylene]-2-oxazoline-5-one
(E)-6-[5-(3-furyl)-2-methylpent-2-enyl]-2,3-dimethoxy-1,4-benzoquinone|Arnebifuranone|isoarnebifuranone
3,6,8-Trimethoxy-5-isopropyl-7-methyl-2H-naphtho[1,8-bc]furan-2-one
(+/-)-2,3,4,5-Tetrahydro-6,7-dimethoxy-2,3,3,9-tetramethylnaphtho<1,2-b>furan-4,5-dione <(+/-)-8-Methoxytrypethelone Methyl Ether>|7-Me ether,8-methoxy-Trypethelone|8-Methoxytrypethelon-methylether
Laurycolactone B
Laurycolactone B is a natural product found in Eurycoma longifolia with data available.
(+/-)-7-methoxy-8-hydroxyethyl-2,4-dihydroxyflavane
(6S)-2-trans-6-alpha-L-arabinopyranosyloxy-2,6-dimethyl-2,7-octadienoic acid
4,4-(Tetrahydrofuran-3,4-diyl)bis(2-methoxyphenol)
2,4-dihydroxy-5-methyl-4,6-dimethoxydihydrochalcone
1-(2,4-dihydroxy-3,5-dimethylphenyl)-3-(2-hydroxy-4,5-methylenedioxyphenyl)-propane|1-(2,4-dihydroxy-3,5-dimethylphenyl)-3-(2-hydroxy-4,5-methylenedioxyphenyl)-propane|4,5-Methylene ether-1-(2,4-Dihydroxy-3,5-dimethylphenyl)-3-(2,4,5-trihydroxyphenyl)propane
dapdiamide E
A member of the family of dapdiamides consisting of 3-aminoalanylvaline, in which the N-terminus is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S.
(11)7,14-Ortholactone-3alpha-hydroxyfloridanolide|(11)7,14-Ortholactone-3??-hydroxyfloridanolide
pterolinus C
A member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by methoxy groups at positions 5 and 6, a methyl group at position 3 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus.
2,4-Dihydroxy-3,6-dimethylbenzoic acid 3-hydroxy-2,4,5-trimethylphenyl ester
2,3,3-trimethoxy-4,5-methylenedioxybibenzyl|cirrhopetalidin dimethylether|gastrochilinin
6-Acetyl-3beta-(angeloyloxy)-2,3-dihydro-2-isopropenyl-5-benzofuranol
(2S)-4-hydroxy-6,7,3-trimethoxyflavan|griffinoid A
(10S)-6,11,12-trihydroxy-15,16-dinorpimara-5,8,11,13-tetraene-3,7-dione|11-hydroxygossweilone|6,11,12-trihydroxy-15,16-dinor-ent-pimara-5,8,11,13-tetraene-3,7-dione|dryperrein B
3beta-Chloro,Me ester-(5alpha,6alpha,8alpha,9beta,10beta)-5,6-Epoxy-8-hydroxy-11-drimanoic acid
minumicrolin acetonide|threo-murrangatin acetonide
4,7-Di-Me ether-3-(4-Hydroxybenzyl)-3,4,7-chromantriol
<2-(5-Acetyl-2,3-dihydro-6-hydroxy-2-benzofuranyl)-2-propenyl>angelat|[2-(5-Acetyl-2,3-dihydro-6-hydroxy-2-benzofuranyl)-2-propenyl]angelat
2,3-dihydro-trans-2-(2-hydroxyisopropenyl) 3-angelyloxy-6-acetylbenzofuran
(2R)-2r-(3,4-Dimethoxy-phenyl)-7-methoxy-chroman-3t-ol|3.4.7-Trimethoxy-2.3-trans-flavan-3-ol|Tri-O-methyl-(-)-fisetinidol|tri-O-methylfisetinidol
3alpha-Hydroxycycloparvifloralone|3??-Hydroxycycloparvifloralone
3-(3,4-Dihydroxy-phenaethyl)-5,6,7,8-tetrahydro-naphthalin-1,2,4-triol|3-(3,4-dihydroxy-phenethyl)-5,6,7,8-tetrahydro-naphthalene-1,2,4-triol
4_Methoxy-9,10-Dihydro-7-hydroxy-2,4,6-trimethoxyphenanthrene
4-Methoxy-5-(3-methyl-2-butenyl)-6-(4-hydroxyphenyl)pyrogallol
[2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate
(E)-1-(1,3,6,8-tetramethoxynaphthalen-2-yl)but-2-en-1-one
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate [IIN-based on: CCMSLIB00000846469]
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate [IIN-based: Match]
[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate_major
Bupirimate
Gly Gly Pro Ser
Gly Gly Ser Pro
Gly Pro Gly Ser
Gly Pro Ser Gly
Gly Ser Gly Pro
Gly Ser Pro Gly
Pro Gly Gly Ser
Pro Gly Ser Gly
Pro Ser Gly Gly
Ser Gly Gly Pro
Ser Gly Pro Gly
Ser Pro Gly Gly
Combrestatin A4
Combretastatin A4 is a microtubule-targeting agent that binds β-tubulin with Kd of 0.4 μM.
10-Hydroxy-8-nor-2-fenchanone glucoside
Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate
5'-Hydroxy-3',4',7-trimethoxyflavan
1-CYCLOHEXYL-5-(4-METHYLSULFANYL-PHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID
2-O-(2-Methoxyethyl)-5-methyluridine
2'-O-MOE-5-Me-rU is an active compound. 2'-O-MOE-5-Me-rU can be used for oligonucleotide synthesis[1].
2-(3,5-dimethoxyphenyl)propan-2-yl phenyl carbonate
6-amino-2-(2,4-dimethylphenyl)-1H-benz[de]isoquinoline-1,3(2H)-dione
Ticarbodine
C254 - Anti-Infective Agent > C276 - Antiparasitic Agent > C250 - Antihelminthic Agent
ETHYL 7-(ALLYLOXY)-4-OXO-8-PROPYL-4H-CHROMENE-2-CARBOXYLATE
Boc-L-1,2,3,4-Tetrahydronorharman-3-carboxylic acid
TERT-BUTYL 2,7-DIAZASPIRO[3.5]NONANE-2-CARBOXYLATE OXALATE
Azepino[4,5-b]indole-5-carboxylic acid, 8-fluoro-1,2,3,6-tetrahydro-1,1-dimethyl-, 1-methylethyl ester
Azepino[4,5-b]indole-5-carboxylic acid, 9-fluoro-1,2,3,6-tetrahydro-1,1-dimethyl-, 1-methylethyl ester
boc-d-1,2,3,4-tetrahydronorharman-3-carboxylic acid
2-O-benzyl 1-O-butyl 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxylate
5-(3-(BENZYLOXY)PHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
Ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
ethyl prop-2-enoate,2-hydroxyethyl 2-methylprop-2-enoate,2-methylprop-2-enoic acid
5-(3-(benzyloxy)phenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-amine
Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrrolo[ 2,3-b]pyridine-2-carboxylate
tert-butyl 4-(2-methoxy-2-oxoethyl)-4-(nitromethyl)piperidine-1-carboxylate
2-Boc-1,3,4,5-Tetrahydro-pyrido[4,3-b]indole-8-carboxylic acid
Navoximod
C308 - Immunotherapeutic Agent > C129820 - Antineoplastic Immunomodulating Agent C308 - Immunotherapeutic Agent > C141144 - Immune Checkpoint Modulator C471 - Enzyme Inhibitor > C141137 - IDO1 Inhibitor C274 - Antineoplastic Agent
3,9-Diazaspiro[5.5]undecane, 3-(phenylmethyl)-, hydrochloride (1:2)
(4-((3,5-Dimethoxybenzyl)oxy)-3,5-dimethylphenyl)boronic acid
Tinoridine
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 D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
(E)-N-(3-(3-(4-Fluorophenoxy)phenyl)-1-(R,S)-methylprop-2-enyl)-N-hydroxyurea
5H-Imidazo[5,1-a]isoindole-5-ethanol, 6-fluoro-alpha-(trans-4-hydroxycyclohexyl)-
Ras/Rac Transformation Blocker, SCH 51344
SCH 51344 inhibits Ras induced malignant transformation and prevents anchorage-independent growth of oncogene transformed fibroblasts[1].
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-tert-butylbenzamide
N-[3-(4-morpholinyl)propyl]-2-oxo-1-benzopyran-3-carboxamide
1-(3-methylphenyl)-N-(2-pyridinylmethyl)-4-pyrazolo[3,4-d]pyrimidinamine
2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-1-yl)oxy]propanoic acid methyl ester
2-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
(S)-3-hydroxy-N-methylcoclaurinium(1+)
The conjugate acid of (S)-3-hydroxy-N-methylcoclaurine; major species at pH 7.3.
(1S)-7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolinium
Nbeta-(R,R)-epoxysuccinamoyl-(S)-2,3-diaminopropanoyl-L-valine
(2S)-2-[[(2S)-3-amino-2-[(3-carbamoyloxirane-2-carbonyl)amino]propanoyl]amino]-3-methylbutanoic acid
(2S)-2-[[(2S)-2-amino-3-[[(2R,3R)-3-carbamoyloxirane-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
(2E,3Z)-2,3-bis[(4-methoxyphenyl)methylidene]butanedinitrile
(E)-1-(1,3,6,8-tetramethoxynaphthalen-2-yl)but-2-en-1-one
Chermesinone B
An azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum.
Nororientalinium(1+)
The conjugate acid of nororientaline; major species at pH 7.3.
2-[1-(2-hydroxybenzyl)-1H-benzimidazol-2-yl]phenol
1-[(2-Methylpropylamino)methylidene]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-one
2-[(2-Ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-3-yl)oxy]acetic acid methyl ester
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
2,2-Diphenylacetic acid (2,6-dimethylphenyl) ester
N-[4-(1-pyrrolidinyl)phenyl]-2-naphthalenecarboxamide
2-oxo-1H-pyridine-3-carboxylic acid [2-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-oxoethyl] ester
4-[3-(3-Methylanilino)-2-imidazo[1,2-a]pyrimidinyl]phenol
N-(3-isoxazolyl)-3-nitro-4-(1-piperidinyl)benzamide
2-[(3-Methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c][1]benzopyran-2-yl)oxy]acetic acid ethyl ester
2-[4-(2-hydroxyphenyl)-1-piperazinyl]-N-(5-methyl-3-isoxazolyl)acetamide
4-[(3-Fluorophenyl)methyl-(3-pyridinylmethyl)amino]-4-oxobutanoic acid
3-[[[(2R*,3R*)-3-carboxyoxiran-2-yl]carbonyl]amino]-L-alanyl-L-valine
1-(3,4-Dihydroxybenzyl)-2,2-dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-2-ium
5-hydroxy-N-[2-[[(5-hydroxy-3-pyridinyl)-oxomethyl]amino]propyl]-3-pyridinecarboxamide
(5alpha,17S)-14-hydroxy-3-methoxy-17-methyl-6-oxo-4,5-epoxymorphinan-17-ium
1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)propan-1-one
[(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purin-7-ium-4-yl]methyl carbamate
4-(N-(N,N-Dimethylcarbamoyl)amino)phenoxymethyl 3-methylphenyl sulfide
2-(4-Azido-1-oxobutyl)pyrrolidine-1-carboxylic acid benzyl ester
S(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole
dapdiamide E zwitterion
A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S.
(S)-norreticuline(1+)
A secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3.
3-(2-hydroxy-3,4,6-trimethoxyphenyl)-1-phenylpropan-1-one
(4s)-3,5,5-trimethyl-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-2-en-1-one
(2e)-n-{1-[(2e)-3-(methylsulfanyl)prop-2-enoyl]pyrrolidin-2-yl}-3-phenylprop-2-enimidic acid
2,3-dimethoxy-6-(7-methoxy-3,4-dihydro-2h-1-benzopyran-3-yl)phenol
5-[(1e)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
5-acetyl-6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl 2-methylbut-2-enoate
(4as,6s,7r,7as)-4-(methoxycarbonyl)-7-methyl-1h,2h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyridin-6-yl pyridine-3-carboxylate
4-[5-(3,4-dihydroxyphenyl)-3,4-dimethyloxolan-2-yl]benzene-1,2-diol
2-[5-(2h-1,3-benzodioxol-5-yl)pentanoyl]-3-hydroxycyclohex-2-en-1-one
(2e)-3-(methylsulfanyl)-n-[(2r)-1-[(2e)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enimidic acid
(3s,5e,11e)-14,16-dihydroxy-3-methyl-4,7,9,10-tetrahydro-3h-2-benzoxacyclotetradecine-1,8-dione
(3r,5e,7r,9e)-7,16-dihydroxy-3-methyl-4,7,8,12-tetrahydro-3h-2-benzoxacyclotetradecine-1,11-dione
(2r,3s)-5-acetyl-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl (2z)-2-methylbut-2-enoate
2-[(8s)-2-oxo-8h,9h-furo[2,3-h]chromen-8-yl]propan-2-yl 2-methylpropanoate
(2r,3r)-5-acetyl-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl (2z)-2-methylbut-2-enoate
(2r)-1-(2,4-dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one
11-hydroxy-2,6,9,15-tetramethyl-13-oxatetracyclo[10.2.1.0²,¹⁰.0⁵,⁹]pentadeca-4,6-diene-3,8,14-trione
1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-en-1-yl acetate
5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-ol
(2s,3r)-6-acetyl-5-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl (2z)-2-methylbut-2-enoate
(1r,2s)-1-[4',6-dihydroxy-3'-(prop-2-en-1-yl)-[1,1'-biphenyl]-3-yl]propane-1,2,3-triol
3-(6-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylpropan-1-one
(2e,6s)-2,6-dimethyl-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}octa-2,7-dienoic acid
4-[3-(6-hydroxy-2h-1,3-benzodioxol-5-yl)propyl]-2,6-dimethylbenzene-1,3-diol
3-[3-(4-hydroxy-3-methoxyphenyl)prop-1-en-1-yl]-2,6-dimethoxyphenol
(2s)-2-{[(2s)-3-amino-1-hydroxy-2-({hydroxy[3-(c-hydroxycarbonimidoyl)oxiran-2-yl]methylidene}amino)propylidene]amino}-3-methylbutanoic acid
4-[(2e)-3-(3-hydroxy-2-methoxyphenyl)prop-2-en-1-yl]-2,3-dimethoxyphenol
(2r,3s)-5-acetyl-6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-3-yl (2z)-2-methylbut-2-enoate
(2e)-2,6-dimethyl-2,5-heptadienoicacidβ-d-glucopyranosyl ester
{"Ingredient_id": "HBIN005543","Ingredient_name": "(2e)-2,6-dimethyl-2,5-heptadienoicacid\u03b2-d-glucopyranosyl ester","Alias": "NA","Ingredient_formula": "C15H24O7","Ingredient_Smile": "CC(=CCC=C(C)C(=O)OC1C(C(C(C(O1)CO)O)O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "6354","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2'-methoxymollugin
{"Ingredient_id": "HBIN005918","Ingredient_name": "2'-methoxymollugin","Alias": "NA","Ingredient_formula": "C18H20O5","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "14033","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
5-[(E)-5-(3-furyl)-2-methyl-pent-2-enyl]-2,3-dimethoxy-p-benzoquinone
{"Ingredient_id": "HBIN011520","Ingredient_name": "5-[(E)-5-(3-furyl)-2-methyl-pent-2-enyl]-2,3-dimethoxy-p-benzoquinone","Alias": "5-[(E)-5-furan-3-yl-2-methyl-pent-2-enyl]-2,3-dimethoxy-cyclohexa-2,5-diene-1,4-dione; 5-[(E)-5-(3-furyl)-2-methyl-pent-2-enyl]-2,3-dimethoxy-1,4-benzoquinone; 5-[(E)-5-furan-3-yl-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione; 5-[(E)-5-(3-furyl)-2-methylpent-2-enyl]-2,3-dimethoxy-1,4-benzoquinone","Ingredient_formula": "C18H20O5","Ingredient_Smile": "NA","Ingredient_weight": "316.35","OB_score": "61.79737106","CAS_id": "94805-71-7","SymMap_id": "SMIT09113","TCMID_id": "NA","TCMSP_id": "MOL007734","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
7-O-methylisomucronulatol
{"Ingredient_id": "HBIN013410","Ingredient_name": "7-O-methylisomucronulatol","Alias": "7-o-methylisomucronulatol; 7-o-methyl isomucronulatol","Ingredient_formula": "C18H20O5","Ingredient_Smile": "COC1=CC2=C(CC(CO2)C3=C(C(=C(C=C3)OC)OC)O)C=C1","Ingredient_weight": "316.3 g/mol","OB_score": "74.68613752","CAS_id": "NA","SymMap_id": "SMIT02992","TCMID_id": "14525","TCMSP_id": "MOL000378","TCM_ID_id": "7426","PubChem_id": "15689652","DrugBank_id": "NA"}
arctignan h
{"Ingredient_id": "HBIN016619","Ingredient_name": "arctignan h","Alias": "NA","Ingredient_formula": "C18H20O5","Ingredient_Smile": "COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4C(COC4=O)CC5=CC(=C(C=C5)OC(CO)C(C6=CC(=C(C=C6)O)OC)O)OC","Ingredient_weight": "316.35","OB_score": "NA","CAS_id": "94805-71-7","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "6699","PubChem_id": "10771248","DrugBank_id": "NA"}
arnebifuranone
{"Ingredient_id": "HBIN016861","Ingredient_name": "arnebifuranone","Alias": "AC1O6QVB; Isoarnebifuranone; 5-[(E)-5-(furan-3-yl)-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione","Ingredient_formula": "C18H20O5","Ingredient_Smile": "CC(=CCCC1=COC=C1)CC2=CC(=O)C(=C(C2=O)OC)OC","Ingredient_weight": "316.3 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT14384","TCMID_id": "1744","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "6438590","DrugBank_id": "NA"}
