Summary

IMPPAT Phytochemical identifier: IMPHY008478

Phytochemical name: 5,7-Dimethoxy-8-(2-oxo-3-methylbutyl)coumarin

Synonymous chemical names:
isosibiricin

External chemical identifiers:
CID:5316871, ChEMBL:CHEMBL3426662, ZINC:ZINC000014618096

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1CC(=O)C(C)C)oc(=O)cc2

InChI:
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8-9H,7H2,1-4H3

InChIKey:
ISXFUPHLGNGMIC-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6CC=O)CC)C)))))oc=O)cc6

Functional groups:
CC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.133

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Chemical structure download