Summary

IMPPAT Phytochemical identifier: IMPHY016930

Phytochemical name: Cnidicin

Synonymous chemical names:
cnidicin

External chemical identifiers:
CID:10043694, ChEMBL:CHEMBL1710181, ZINC:ZINC000013323006, MolPort-047-581-961

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Chemical structure information

SMILES:
CC(=CCOc1c2occc2c(c2c1oc(=O)cc2)OCC=C(C)C)C

InChI:
InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3

InChIKey:
HJMDOAWWVCOEDW-UHFFFAOYSA-N

DeepSMILES:
CC=CCOccoccc5ccc9oc=O)cc6))))))OCC=CC)C)))))))))))))))C

Functional groups:
CC=C(C)C, c=O, cOC, 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: 1.34

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Chemical structure download