STL
RESVERATROL
Created: | 1999-07-08 |
Last modified: | 2011-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 29 |
Chiral Atom Count | 0 |
Bond Count | 30 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | RESVERATROL |
Systematic Name (OpenEye OEToolkits) | 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol |
Formula | C14 H12 O3 |
Molecular Weight | 228.243 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2 |
SMILES | CACTVS | 3.341 | Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C=Cc2cc(cc(c2)O)O)O |
Canonical SMILES | CACTVS | 3.341 | Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2 |
Canonical SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ |
InChIKey | InChI | 1.03 | LUKBXSAWLPMMSZ-OWOJBTEDSA-N |
Drug Info: DrugBank
DrugBank ID | DB02709 |
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Name | Resveratrol |
Groups | investigational |
Description | Resveratrol (3,5,4'-trihydroxystilbene) is a polyphenolic phytoalexin. It is a stilbenoid, a derivate of stilbene, and is produced in plants with the help of the enzyme stilbene synthase. It exists as cis-(Z) and trans-(E) isomers. The trans- form can undergo isomerisation to the cis- form when heated or exposed to ultraviolet irradiation. In a 2004 issue of Science, Dr. Sinclair of Harvard University said resveratrol is not an easy molecule to protect from oxidation. It has been claimed that it is readily degraded by exposure to light, heat, and oxygen. However, studies find that Trans-resveratrol undergoes negligible oxidation in normal atmosphere at room temperature. |
Synonyms |
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Brand Names |
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Indication | Being investigated for the treatment of Herpes labialis infections (cold sores). |
Categories |
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CAS number | 501-36-0 |
Drug Targets
Name | Target Sequence | Pharmacological Action | Actions |
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Ribosyldihydronicotinamide dehydrogenase [quinone] | MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPR... | unknown | |
Casein kinase II subunit alpha | MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKY... | unknown | |
Prostaglandin G/H synthase 1 | MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFG... | unknown | inhibitor |
Prostaglandin G/H synthase 2 | MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFY... | unknown | inhibitor |
Arachidonate 15-lipoxygenase | MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELK... | unknown | |
View More |
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison
T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS.
Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL165 |
PubChem | 445154 |
ChEMBL | CHEMBL165 |
ChEBI | CHEBI:45713, CHEBI:27881 |
CCDC/CSD | RUWFUL, DEVYIP, DALGON04, VOPQEZ, PEBZOO, RECLOD, PEBZEE, PEBZUU, BUHRUU, DALGON05, DEVXUA, HOXFEI, DALGON, DALGON06, PEBZII, DALGON01, DEVXEK, RECMAQ, DEVYUB, DEVYOV, HOXGEJ, DEVYEL, RECLIX, UQEXIA |
COD | 4501797, 1506803 |