Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011232

Phytochemical name: Isorhapontigenin

Synonymous chemical names:
isorhapontigenin, Isorhapontigenin

External chemical identifiers:
CID:CID_5318650, ChEMBL:CHEMBL110370, ChEBI:CHEBI:167830, ZINC:ZINC000013541228, SureChEMBL:SCHEMBL13004148, MolPort-001-741-171

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Chemical structure information

SMILES:
COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O

InChI:
InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+

InChIKey:
ANNNBEZJTNCXHY-NSCUHMNNSA-N

DeepSMILES:
COccc/C=C/cccO)ccc6)O))))))))ccc6O

Functional groups:
cOC, 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: 0.894

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Chemical structure download