DOXERCALCIFEROL


Trade Names	DOXERCALCIFEROL HECTOROL
Synonyms	1-.alpha.-hydroxyergocalciferol 1-alpha-hydroxyergocalciferol 1-hydroxyergocalciferol 1.alpha.-hydroxyergocalciferol 1.alpha.-hydroxyvitamin d2 Doxercalciferol GZ427397 Hectorol TSA-840
Status
Molecule Category	UNKNOWN
ATC	H05BX03
UNII	3DIZ9LF5Y9
EPA CompTox	DTXSID1034214


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

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


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


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).