Summary

IMPPAT Phytochemical identifier: IMPHY009515

Phytochemical name: Chalepensin

Synonymous chemical names:
chalepensin

External chemical identifiers:
CID:128834, ChEMBL:CHEMBL1333931, ChEBI:3572, ZINC:ZINC000000898126, SureChEMBL:SCHEMBL15941545, MolPort-001-741-152

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Chemical structure information

SMILES:
C=CC(c1cc2cc3ccoc3cc2oc1=O)(C)C

InChI:
InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3

InChIKey:
FYCCCUNGXGKNJV-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccccoc5cc9oc%13=O))))))))))))))C)C

Functional groups:
C=CC, 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: 1.502

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Chemical structure download