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1,25-Dihydroxy-16-ene-23-yne-vitamin D3 , Vitamin D receptor agonist, CAS No.118694-43-2, Vitamin D receptor agonist
Basic Description
Synonyms
Ro-23-7553 | Ilx 237553 | (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol | 5-{2-[1-((1R)-5-Hydroxy-1,5-dimethylhex-3-ynyl)(7aS)-7a-me
Action Type
AGONIST
Mechanism of action
Vitamin D receptor agonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Vitamin D and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Vitamin D and derivatives
Alternative Parents
Triterpenoids Ynones Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Triterpenoid - Ynone - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
External Descriptors
Vitamin D3 and derivatives
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
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
INCHI
InChI=1S/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1
InChIKey
JKFZMIQMKFWJAY-RQJQXFIZSA-N
Smiles
CC(CC#CC(C)(C)O)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Isomeric SMILES
C[C@H](CC#CC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
Molecular Weight
410.6
Reaxy-Rn
7833004
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7833004&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
410.600 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
410.282 Da
Monoisotopic Mass
410.282 Da
Topological Polar Surface Area
60.700 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
844.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
2
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
2
Covalently-Bonded Unit Count
1
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