Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000348

Phytochemical name: Coumarin

Synonymous chemical names:
coumarins, coumarin, pygmaeoherin (coumarin), cumarin, benzo-1,2-pyrone

External chemical identifiers:
CID:CID_323, ChEMBL:CHEMBL6466, ChEBI:CHEBI:28794, ZINC:ZINC000000074709, FDASRS:A4VZ22K1WT, SureChEMBL:SCHEMBL6252, MolPort-000-881-054

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cccc2

InChI:
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

InChIKey:
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6

Functional groups:
c=O, coc

Link to spectral information:
MSBNK-NaToxAq-NA003349, MSBNK-NaToxAq-NA003350, MSBNK-NaToxAq-NA003351, MSBNK-NaToxAq-NA003352, MSBNK-NaToxAq-NA003353, MSBNK-NaToxAq-NA003719, MSBNK-NaToxAq-NA003720, MSBNK-NaToxAq-NA003723, MSBNK-NaToxAq-NA003722, MSBNK-Washington_State_Univ-BML01352, MSBNK-Washington_State_Univ-BML01359, MSBNK-Washington_State_Univ-BML01366, MSBNK-Washington_State_Univ-BML80985, MSBNK-NaToxAq-NA002978, MSBNK-Washington_State_Univ-BML80987, MSBNK-NaToxAq-NA003721, MSBNK-NaToxAq-NA002977, MSBNK-NaToxAq-NA002589, MSBNK-NaToxAq-NA002975, MSBNK-CASMI_2016-SM817901, MSBNK-Fac_Eng_Univ_Tokyo-JP009576, MSBNK-NaToxAq-NA002976, MSBNK-Fiocruz-FIO00034, MSBNK-Fiocruz-FIO00035, MSBNK-Fiocruz-FIO00036, MSBNK-Fiocruz-FIO00037, MSBNK-Fiocruz-FIO00033, MSBNK-IPB_Halle-PB004702, MSBNK-IPB_Halle-PB004703, MSBNK-NaToxAq-NA002586, MSBNK-NaToxAq-NA002587, MSBNK-NaToxAq-NA002588, MSBNK-NaToxAq-NA002590, MSBNK-NaToxAq-NA002974, MSBNK-IPB_Halle-PB004701

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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: 0.234

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Chemical structure download