Summary

IMPPAT Phytochemical identifier: IMPHY004393

Phytochemical name: Herbacetin

Synonymous chemical names:
herbacetin

External chemical identifiers:
CID:5280544, ChEMBL:CHEMBL611029, ChEBI:27673, ZINC:ZINC000006536276, SureChEMBL:SCHEMBL872691, MolPort-019-998-217

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2c(O)c(O)cc(c2c(=O)c1O)O

InChI:
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H

InChIKey:
ZDOTZEDNGNPOEW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))coccO)cO)ccc6c=O)c%10O))))O

Functional groups:
c=O, cO, 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: 1.681

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Chemical structure download