Summary

IMPPAT Phytochemical identifier: IMPHY006218

Phytochemical name: 1,3-Benzenediol, 2-((2E)-3,7-dimethyl-2,6-octadienyl)-5-((1E)-2-phenylethenyl)-

Synonymous chemical names:
amorphastilbol

External chemical identifiers:
CID:6440462, ChEMBL:CHEMBL500257

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Chemical structure information

SMILES:
C/C(=CCc1c(O)cc(cc1O)/C=C/c1ccccc1)/CCC=C(C)C

InChI:
InChI=1S/C24H28O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-14,16-17,25-26H,7,9,15H2,1-3H3/b14-13+,19-12+

InChIKey:
YPGQBVBJFQCVKA-ORSZPIRQSA-N

DeepSMILES:
C/C=CCccO)cccc6O)))/C=C/cccccc6))))))))))))))/CCC=CC)C

Functional groups:
C/C=C(/C)C, CC=C(C)C, c/C=C/c, cO

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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: 1.549

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Chemical structure download