3RL

Pterostilbene

Created: 2014-10-15
Last modified:  2015-08-05

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count0
Bond Count36
Aromatic Bond Count12
2D diagram of 3RL
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Chemical Component Summary

NamePterostilbene
Systematic Name (OpenEye OEToolkits)4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
FormulaC16 H16 O3
Molecular Weight256.296
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O(c1cc(cc(OC)c1)\C=C\c2ccc(O)cc2)C
SMILESCACTVS3.385COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1
SMILESOpenEye OEToolkits1.9.2COc1cc(cc(c1)OC)C=Cc2ccc(cc2)O
Canonical SMILESCACTVS3.385 COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1
Canonical SMILESOpenEye OEToolkits1.9.2 COc1cc(cc(c1)OC)/C=C/c2ccc(cc2)O
InChIInChI1.03 InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
InChIKeyInChI1.03 VLEUZFDZJKSGMX-ONEGZZNKSA-N

Drug Info: DrugBank

DrugBank IDDB17939 
NamePterostilbene
Groups investigational
Synonyms
  • 3,5-DIMETHOXY-4'-HYDROXY-TRANS-STILBENE
  • EH-301 COMPONENT PTEROSTILBENE
  • PHENOL, 4-((1E)-2-(3,5-DIMETHOXYPHENYL)ETHENYL)-
  • Pterostilbene
Categories
  • Benzene Derivatives
  • Benzylidene Compounds
CAS number18259-15-9

Related Resource References

Resource NameReference
Pharos CHEMBL83527
PubChem 5281727
ChEMBL CHEMBL83527
ChEBI CHEBI:8630
CCDC/CSD OWAWAL, HURPOC, QAHWUU04, QAHWUU, YABHIU, OWAVUE, YABHAM, YABHAM01, QAHWUU03, UNAYIU, UNAYEQ, UNAYAM, UNAXUF, TATVIX01
COD 4500508, 7212585, 4500507, 7212583, 7212584