Summary

IMPPAT Phytochemical identifier: IMPHY013903

Phytochemical name: 8-(1-Chloro-2-hydroxy-3-methylbut-3-enyl)-7-methoxycoumarin

Synonymous chemical names:
chloculol

External chemical identifiers:
CID:183084

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Chemical structure information

SMILES:
COc1ccc2c(c1C(C(C(=C)C)O)Cl)oc(=O)cc2

InChI:
InChI=1S/C15H15ClO4/c1-8(2)14(18)13(16)12-10(19-3)6-4-9-5-7-11(17)20-15(9)12/h4-7,13-14,18H,1H2,2-3H3

InChIKey:
HROGOCUMIJWOHN-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CCC=C)C))O))Cl)))oc=O)cc6

Functional groups:
C=C(C)C, CCl, CO, 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: 1.296

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Chemical structure download