Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008697

Phytochemical name: Karanjachromene

Synonymous chemical names:
Pongaflavone, pongaflavone [2, 2-dimethylpyrano(5',6',8,7)methoxyflavone], karanjachromene, pongaflavone, Karanjachromene

External chemical identifiers:
CID:CID_14033983, ChEMBL:CHEMBL2204384, ZINC:ZINC000031164835

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)ccc1c2C=CC(O1)(C)C)c1ccccc1

InChI:
InChI=1S/C21H18O4/c1-21(2)12-11-14-16(25-21)10-9-15-17(22)20(23-3)18(24-19(14)15)13-7-5-4-6-8-13/h4-12H,1-3H3

InChIKey:
QCLBGWSAIHOGCA-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cccc6C=CCO6)C)C)))))))))))cccccc6

Functional groups:
cOC, coc, c=O, cC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.735

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Chemical structure download