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SR12813 , CAS No.126411-39-0, Agonist of Pregnane X receptor
Basic Description
Synonyms
CHEBI:77317 | NCGC00165888-01 | 4-(2,2-BIS(DIETHOXYPHOSPHORYL)ETHENYL)-2,6-DITERT-BUTYLPHENOL | SR-12813GW 485801 | [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER | CCG-270273 | SALVIANOLIC ACID B (CO
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of Pregnane X receptor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Subclass
Bisphosphonates
Intermediate Tree Nodes
Not available
Direct Parent
Bisphosphonates
Alternative Parents
Phenylpropanes Phosphonic acid diesters Phenols Phosphonic acid esters Ketene acetals Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenylpropane - Bisphosphonate - Phosphonic acid diester - Phenol - Benzenoid - Phosphonic acid ester - Monocyclic benzene moiety - Ketene acetal or derivatives - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.
External Descriptors
phenols - organic phosphonate
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.
Associated Targets(Human)
Associated Targets(non-human)
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
4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol
INCHI
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
InChIKey
YQLJDECYQDRSBI-UHFFFAOYSA-N
Smiles
CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
Isomeric SMILES
CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
Alternate CAS
126411-39-0
PubChem CID
446313
MeSH Entry Terms
SR 12813;SR-12813;tetra-ethyl-2,(3,5-di-tert-butyl-4-hydroxyphenyl)ethenyl-1,1-bisphosphonate
Molecular Weight
504.5
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
504.500 g/mol
XLogP3
5.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
13
Exact Mass
504.241 Da
Monoisotopic Mass
504.241 Da
Topological Polar Surface Area
91.300 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
660.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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