Summary

IMPPAT Phytochemical identifier: IMPHY004420

Phytochemical name: Batatifolin

Synonymous chemical names:
4’,5,6,7-tetrahydroxy-3'-methoxyflavone (nodifloretin), 4’,5,6,7-tetrahydroxy-3’-methoxyflavone, batatifolin, nodifloretin

External chemical identifiers:
CID:5320181, SureChEMBL:SCHEMBL6239788

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O

InChI:
InChI=1S/C16H12O7/c1-22-12-4-7(2-3-8(12)17)11-5-9(18)14-13(23-11)6-10(19)15(20)16(14)21/h2-6,17,19-21H,1H3

InChIKey:
OZVBXGBZPZBKJO-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))ccc=O)cco6)cccc6O))O))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.395

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Chemical structure download