Summary

IMPPAT Phytochemical identifier: IMPHY005643

Phytochemical name: Patuletin

Synonymous chemical names:
3,3',4',5,7-pentahydroxy-6-methoxyflavone, patuletin

External chemical identifiers:
CID:5281678, ChEMBL:CHEMBL465155, ChEBI:75164, FDASRS:9BNM33N01N, SureChEMBL:SCHEMBL1144553

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3

InChIKey:
JMIFIYIEXODVTO-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)cccccc6)O))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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.683

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Chemical structure download