ELDECALCITOL

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Synonyms
Status
Molecule Category Free-form
UNII I2JP8UE90H

Structure

InChI Key FZEXGDDBXLBRTD-AYIMTCTASA-N
Smiles C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O
InChI
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H50O5
Molecular Weight 490.73
AlogP 5.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 90.15
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST PubMed Other KEGG

Target Conservation

Protein: Vitamin D receptor
Description: Vitamin D3 receptor
Organism : Homo sapiens
P11473 ENSG00000111424

Related Entries

Cross References

Resources Reference
ChEBI 73927
ChEMBL CHEMBL4297608
DrugBank DB05295
DrugCentral 5169
FDA SRS I2JP8UE90H
Guide to Pharmacology 2783
PDB ED9
PubChem 6918141
SureChEMBL SCHEMBL5457151
ZINC ZINC000003934328
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