Summary

IMPPAT Phytochemical identifier: IMPHY006540

Phytochemical name: Coumarin, 7-methoxy-6-(3-methylcrotonoyl)-

Synonymous chemical names:
dehydrogeijerin

External chemical identifiers:
CID:620900

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1C(=O)C=C(C)C

InChI:
InChI=1S/C15H14O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-8H,1-3H3

InChIKey:
XJDSLGAFRQCARR-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10C=O)C=CC)C

Functional groups:
c=O, cC(=O)C=C(C)C, 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: 0.775

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Chemical structure download