Summary

IMPPAT Phytochemical identifier: IMPHY004573

Phytochemical name: Pterostilbene

Synonymous chemical names:
pterostilbene, trans-pterostilbene

External chemical identifiers:
CID:5281727, ChEMBL:CHEMBL83527, ChEBI:8630, ZINC:ZINC000000899213, FDASRS:26R60S6A5I, SureChEMBL:SCHEMBL20063, MolPort-000-881-877

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Chemical structure information

SMILES:
COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC

InChI:
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+

InChIKey:
VLEUZFDZJKSGMX-ONEGZZNKSA-N

DeepSMILES:
COccc/C=C/cccccc6))O)))))))ccc6)OC

Functional groups:
c/C=C/c, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 0.376

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Chemical structure download