Summary

IMPPAT Phytochemical identifier: IMPHY009100

Phytochemical name: Valafolone

Synonymous chemical names:
valafolone

External chemical identifiers:
CID:14630598, ZINC:ZINC000014640454

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Chemical structure information

SMILES:
COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1OC(=O)CC(C)C)O)OC

InChI:
InChI=1S/C22H24O7/c1-13(2)12-16(24)29-22-19(26)21(28-4)18(25)17(20(22)27-3)15(23)11-10-14-8-6-5-7-9-14/h5-11,13,25-26H,12H2,1-4H3/b11-10+

InChIKey:
YABVHCBUBNHULG-ZHACJKMWSA-N

DeepSMILES:
COccC=O)/C=C/cccccc6)))))))))cO)ccc6OC=O)CCC)C))))))O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.946

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Chemical structure download