Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003839

Phytochemical name: 3-Butylisocoumarin

Synonymous chemical names:
3-butylisocoumarin

External chemical identifiers:
CID:CID_10899690, ChEMBL:CHEMBL501962, ZINC:ZINC000040822882

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Chemical structure information

SMILES:
CCCCc1cc2ccccc2c(=O)o1

InChI:
InChI=1S/C13H14O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,2-3,7H2,1H3

InChIKey:
YBZYVRHAWKKYNO-UHFFFAOYSA-N

DeepSMILES:
CCCCcccccccc6c=O)o%10

Functional groups:
c=O, 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: 0.46

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Chemical structure download