Summary

IMPPAT Phytochemical identifier: IMPHY006646

Phytochemical name: 9-(3-Methylbut-2-enyl)furo[3,2-g]chromen-7-one

Synonymous chemical names:
swietenocoumarin a

External chemical identifiers:
CID:71439313

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Chemical structure information

SMILES:
CC(=CCc1c2occc2cc2c1oc(=O)cc2)C

InChI:
InChI=1S/C16H14O3/c1-10(2)3-5-13-15-12(7-8-18-15)9-11-4-6-14(17)19-16(11)13/h3-4,6-9H,5H2,1-2H3

InChIKey:
QDZRRYXCAAHVGW-UHFFFAOYSA-N

DeepSMILES:
CC=CCccoccc5ccc9oc=O)cc6)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.655

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Chemical structure download