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Seocalcitol - ≥99%, high purity , Vitamin D receptor agonist, CAS No.134404-52-7, Vitamin D receptor agonist
Vitamin D receptor (VDR) agonist
Basic Description
Synonyms
LVLLALCJVJNGQQ-SEODYNFXSA-N | AKOS024457918 | UNII-Q0OZ0D9223 | MS-28286 | (1R,3S,5Z)-5-((2E)-((1R,3aS,7aR)-1-((1R,2E,4E)-6-Ethyl-6-hydroxy-1-methyl-2,4-octadienyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-1,3-cyclohexanediol | 1,3-Cy
Specifications & Purity
Moligand™, ≥99%
Biochemical and Physiological Mechanisms
Vitamin D receptor (VDR) agonist; analog ofcalcitriol. Exhibits anti-tumor and anti-proliferative activity with reduced hypercalcemic effects. 60 times more potent in inhibiting MCF-7 cell growthin vitro; also shown to induce autophagy in MCF-7 cells. Rev
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
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 Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Triterpenoid - 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-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
INCHI
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
InChIKey
LVLLALCJVJNGQQ-SEODYNFXSA-N
Smiles
CCC(CC)(C=CC=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
Isomeric SMILES
CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
PubChem CID
5288149
Molecular Weight
454.7
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO and in ethanol}
Molecular Weight
454.700 g/mol
XLogP3
5.800
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
7
Exact Mass
454.345 Da
Monoisotopic Mass
454.345 Da
Topological Polar Surface Area
60.700 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
812.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
6
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
4
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
4
Covalently-Bonded Unit Count
1
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