Summary

IMPPAT Phytochemical identifier: IMPHY004335

Phytochemical name: Pectolinarigenin

Synonymous chemical names:
4'-methylcapillarisin, pectolinarigenin, pectolinarigenin (4'-6-dimethyl scutellarein), pectolinarigenin(6,4'-dimethylscutellarein), pectolinaringenin

External chemical identifiers:
CID:5320438, ChEMBL:CHEMBL78010, ChEBI:81336, ZINC:ZINC000005733553, FDASRS:4U3UZ1K35N, SureChEMBL:SCHEMBL243686, MolPort-001-740-364

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O

InChI:
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3

InChIKey:
GPQLHGCIAUEJQK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6O))OC)))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: 1.196

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Chemical structure download