Summary

IMPPAT Phytochemical identifier: IMPHY005461

Phytochemical name: Isoscutellarein

Synonymous chemical names:
isoscutellarein

External chemical identifiers:
CID:5281665, ChEMBL:CHEMBL1093284, ChEBI:6059, SureChEMBL:SCHEMBL476215, MolPort-016-638-374

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)O

InChI:
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H

InChIKey:
NXHQVROAKYDSNW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))ccc=O)cco6)cO)ccc6O)))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: Flavones

NP-Likeness score: 1.559

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Chemical structure download