Summary

IMPPAT Phytochemical identifier: IMPHY000675

Phytochemical name: Karanjin

Synonymous chemical names:
karanjim, karanjin

External chemical identifiers:
CID:100633, ChEMBL:CHEMBL208484, ChEBI:166631, ZINC:ZINC000000039119, FDASRS:WV7IM0I02M, SureChEMBL:SCHEMBL247164, MolPort-004-955-030

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)ccc1c2cco1)c1ccccc1

InChI:
InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3

InChIKey:
LKPQNZRGGNOPPU-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cccc6cco5))))))))))cccccc6

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c1ccc1occc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCC12

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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: 0.839

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Chemical structure download