COU

COUMARIN

Created: 2005-03-09
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count17
Chiral Atom Count0
Bond Count18
Aromatic Bond Count11
2D diagram of COU
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Chemical Component Summary

NameCOUMARIN
Synonyms2H-1-BENZOPYRAN-2-ONE
Systematic Name (OpenEye OEToolkits)chromen-2-one
FormulaC9 H6 O2
Molecular Weight146.143
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C2Oc1ccccc1C=C2
SMILESCACTVS3.341O=C1Oc2ccccc2C=C1
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)C=CC(=O)O2
Canonical SMILESCACTVS3.341 O=C1Oc2ccccc2C=C1
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2c(c1)C=CC(=O)O2
InChIInChI1.03 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKeyInChI1.03 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB04665 
NameCoumarin
Groups experimental
Synonyms
  • 1,2-benzopyrone
  • Coumarin
  • Coumarinic lactone
  • 2H-benzo(b)pyran-2-one
  • 2H-1-benzopyran-2-one
Categories
  • Anticoagulants
  • Benzopyrans
  • Cytochrome P-450 CYP2C9 Substrates
  • Cytochrome P-450 Substrates
  • Edema, drug therapy
CAS number91-64-5

Drug Targets

NameTarget SequencePharmacological ActionActions
Cytochrome P450 2A6MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLN...unknown
Cytochrome P450 2C9MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDI...unknownsubstrate
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL6466
PubChem 323
ChEMBL CHEMBL6466
ChEBI CHEBI:28794
CCDC/CSD COUMAR11, QODPOR, QODPOR01, QODPIL, COUMAR12, COUMAR02, UJUVAY, COUMAR15, COUMAR10, VONPET, DOBJUA, COUMAR13, COUMAR18, WIRXEA, COUMAR14, COUMAR19, COUMAR20, COUMAR22, COUMAR21
COD 1546043, 1546045, 1546044, 1546046, 1546047, 1546048