Summary

IMPPAT Phytochemical identifier: IMPHY000039

Phytochemical name: 1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)-

Synonymous chemical names:
3-hydroxycorfin

External chemical identifiers:
CID:11229631, ChEMBL:CHEMBL479329

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Chemical structure information

SMILES:
CC(C#Cc1cc2ccccc2c(=O)o1)O

InChI:
InChI=1S/C13H10O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-5,8-9,14H,1H3

InChIKey:
XNVUGJDBKZLVPX-UHFFFAOYSA-N

DeepSMILES:
CCC#Ccccccccc6c=O)o%10))))))))))))O

Functional groups:
CO, c=O, cC#CC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2ccccc12

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.283

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Chemical structure download