Summary

IMPPAT Phytochemical identifier: IMPHY006227

Phytochemical name: Casegravol

Synonymous chemical names:
casegravol

External chemical identifiers:
CID:6440521, MolPort-039-141-832

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Chemical structure information

SMILES:
OCC(/C=C/c1c(OC)ccc2c1oc(=O)cc2)(O)C

InChI:
InChI=1S/C15H16O5/c1-15(18,9-16)8-7-11-12(19-2)5-3-10-4-6-13(17)20-14(10)11/h3-8,16,18H,9H2,1-2H3/b8-7+

InChIKey:
XVVRFNCLKCYMPH-BQYQJAHWSA-N

DeepSMILES:
OCC/C=C/ccOC))cccc6oc=O)cc6))))))))))))O)C

Functional groups:
CO, c/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: 1.721

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Chemical structure download