DOXERCALCIFEROL

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC H05BX03
UNII 3DIZ9LF5Y9
EPA CompTox DTXSID1034214

Structure

InChI Key HKXBNHCUPKIYDM-CGMHZMFXSA-N
Smiles C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H44O2
Molecular Weight 412.66
AlogP 6.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST PubMed PubMed PubMed DailyMed

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEBI 4712
ChEMBL CHEMBL1200810
DrugBank DB06410
DrugCentral 957
FDA SRS 3DIZ9LF5Y9
Guide to Pharmacology 2790
KEGG C08211
PDB V2H
PubChem 5281107
SureChEMBL SCHEMBL322422
ZINC ZINC000004641374
CONTENTS