Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010245

Phytochemical name: 5-[2-[4-Hydroxy-3-(3-methylbut-2-enyl)phenyl]ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

Synonymous chemical names:
alphaalpha-dihydro-354-trihydroxy-45-diisopentenylstilbene

External chemical identifiers:
CID:CID_637247, ChEMBL:CHEMBL460335, ZINC:ZINC000015115168, SureChEMBL:SCHEMBL18291008

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(cc1O)CCc1ccc(c(c1)CC=C(C)C)O)C

InChI:
InChI=1S/C24H30O3/c1-16(2)5-10-20-13-18(9-12-22(20)25)7-8-19-14-23(26)21(24(27)15-19)11-6-17(3)4/h5-6,9,12-15,25-27H,7-8,10-11H2,1-4H3

InChIKey:
UMBTUNCDJTWDLW-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O)))CCcccccc6)CC=CC)C)))))O)))))))))))))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: 1.368

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Chemical structure download