Summary

IMPPAT Phytochemical identifier: IMPHY005025

Phytochemical name: 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone

Synonymous chemical names:
5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenylheptan-3-one, 5-hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-phenyl-3-heptanone

External chemical identifiers:
CID:5318228, ChEMBL:CHEMBL1506910, ChEBI:121564, SureChEMBL:SCHEMBL32090, MolPort-001-741-272

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Chemical structure information

SMILES:
COc1cc(CCC(CC(=O)CCc2ccccc2)O)ccc1O

InChI:
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3

InChIKey:
JHJPDDBIHSFERA-UHFFFAOYSA-N

DeepSMILES:
COcccCCCCC=O)CCcccccc6))))))))))O))))ccc6O

Functional groups:
CC(C)=O, CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCc1ccccc1)CCc1ccccc1

Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)CCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 1.147

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Chemical structure download