Summary

IMPPAT Phytochemical identifier: IMPHY001299

Phytochemical name: 7-Hydroxy-3-(4-hydroxybenzylidene)chroman-4-one

Synonymous chemical names:
7-hydroxy-3-(4'-hydroxybenzylidene)-chroman-4-one, 7-hydroxy-3-(4’-hydroxybenzylidene)-chroman-4-one

External chemical identifiers:
CID:44443280, ChEMBL:CHEMBL250414, ZINC:ZINC000014454948, MolPort-035-683-127

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/1COc2c(C1=O)ccc(c2)O

InChI:
InChI=1S/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+

InChIKey:
CWFKSHWAQPOKQP-YRNVUSSQSA-N

DeepSMILES:
Occcccc6))/C=CCOccC6=O))cccc6)O

Functional groups:
c/C=C(C)C(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)COc2ccccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Homoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 0.681

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Chemical structure download