Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009995

Phytochemical name: 7-Amino-4-methylcoumarin

Synonymous chemical names:
7-amino-4-methylcoumarin

External chemical identifiers:
CID:CID_92249, ChEMBL:CHEMBL270672, ChEBI:CHEBI:51771, ZINC:ZINC000000057949, FDASRS:OCY3JCT44X, SureChEMBL:SCHEMBL37677, MolPort-000-141-998

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Chemical structure information

SMILES:
Nc1ccc2c(c1)oc(=O)cc2C

InChI:
InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3

InChIKey:
GLNDAGDHSLMOKX-UHFFFAOYSA-N

DeepSMILES:
Ncccccc6)oc=O)cc6C

Functional groups:
cN, c=O, coc

Link to spectral information:
MSBNK-UFZ-WANA243125AF82PH, MSBNK-UFZ-WANA2431237762PH, MSBNK-UFZ-WANA2431213166PH, MSBNK-UFZ-WANA2431155BE0PH, MSBNK-UFZ-WANA243111C9CFPH, MSBNK-UFZ-WANA243105070APH, MSBNK-UFZ-WANA243103B085PH, MSBNK-UFZ-WANA243113D9F1PH, MSBNK-UFZ-UA006635, MSBNK-UFZ-UA006601, MSBNK-CASMI_2016-SM884001, MSBNK-UFZ-WANA243101AD6CPH, MSBNK-Athens_Univ-AU248206, MSBNK-Athens_Univ-AU248203, MSBNK-Athens_Univ-AU248202, MSBNK-Athens_Univ-AU248201

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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: -0.146

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Chemical structure download