Summary

IMPPAT Phytochemical identifier: IMPHY006425

Phytochemical name: Desmethoxycentaureidin

Synonymous chemical names:
desmethoxycentaureidin

External chemical identifiers:
CID:5469524, ChEMBL:CHEMBL74838, ZINC:ZINC000006484605, SureChEMBL:SCHEMBL8069022, MolPort-035-705-974

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O

InChI:
InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3

InChIKey:
VCWFILUULGOFCD-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))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: 1.396

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Chemical structure download