Summary

IMPPAT Phytochemical identifier: IMPHY004359

Phytochemical name: Koparin

Synonymous chemical names:
koparin

External chemical identifiers:
CID:5318834, ChEMBL:CHEMBL1354502, SureChEMBL:SCHEMBL5723673

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Chemical structure information

SMILES:
COc1ccc(c(c1O)O)c1coc2c(c1=O)ccc(c2)O

InChI:
InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3

InChIKey:
SMOFGXHPWCTYQD-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))O))ccoccc6=O))cccc6)O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.169

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Chemical structure download