Summary

IMPPAT Phytochemical identifier: IMPHY003314

Phytochemical name: Coumurrayin

Synonymous chemical names:
coumurrayin

External chemical identifiers:
CID:176911, ChEMBL:CHEMBL3235998, ZINC:ZINC000005158947, SureChEMBL:SCHEMBL16341040, MolPort-035-705-770

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Chemical structure information

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

InChI:
InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3

InChIKey:
CPXPWRXPEOMRNV-UHFFFAOYSA-N

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

Functional groups:
CC=C(C)C, 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: 1.614

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Chemical structure download