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Warfarin potassium , Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor, CAS No.2610-86-8, Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor
Basic Description
Synonyms
Warfarin potassium | rac-warfarin potassium | 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, potassium salt | Tox21_111637_1 | Athrombin-K | SCHEMBL36363 | CAS-2610-86-8 | potassium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate | racemic
Action Type
INHIBITOR
Mechanism of action
Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Coumarins and derivatives
Alternative Parents
1-benzopyrans Pyranones and derivatives Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactones Ketones Oxacyclic compounds Organic potassium salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Coumarin - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Ketone - Lactone - Organic alkali metal salt - Oxacycle - Organoheterocyclic compound - Organic potassium salt - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic salt - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
potassium;2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-olate
INCHI
InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
InChIKey
WSHYKIAQCMIPTB-UHFFFAOYSA-M
Smiles
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]
Isomeric SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]
Molecular Weight
346.4
Reaxy-Rn
4222859
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4222859&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
346.400 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
346.061 Da
Monoisotopic Mass
346.061 Da
Topological Polar Surface Area
66.400 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
507.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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