Summary

IMPPAT Phytochemical identifier: IMPHY000053

Phytochemical name: alpha,beta-Dihydro-3,5,4'-trihydroxy-5'-isopentenylstilbene

Synonymous chemical names:
alphaalpha-dihydro-354-trihydroxy-5-isopentenylstilbene

External chemical identifiers:
CID:10990178, ChEMBL:CHEMBL465165, ZINC:ZINC000013340783

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Chemical structure information

SMILES:
CC(=CCc1cc(CCc2cc(O)cc(c2)O)ccc1O)C

InChI:
InChI=1S/C19H22O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3,6,8-12,20-22H,4-5,7H2,1-2H3

InChIKey:
MOQQOXAPDNATKL-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccCCcccO)ccc6)O))))))))ccc6O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCc2ccccc2)cc1

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: 1.517

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Chemical structure download