doxercalciferol   Click here for help

GtoPdb Ligand ID: 2790

Synonyms: 1α-hydroxyvitamin D2 | 1αOHD2  | 1-α-hydroxyergocalciferol
Approved drug PDB Ligand
doxercalciferol is an approved drug (FDA (2000))
Compound class: Metabolite
Comment: Doxercalciferol is a synthetic analogue of vitamin D2 (ergocalciferol).

doxercalciferol is commercially available from our sponsors

2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 40.46
Molecular weight 412.33
XLogP 8.69
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES OC1CC(O)C(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC(C(C)C)C)C)C)C1
Isomeric SMILES O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1
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
InChI Key HKXBNHCUPKIYDM-CGMHZMFXSA-N

For advanced searching click here to open chemical structure editor

Similar Ligands Click here for help
inecalcitol
Click here for ligand page
Targets
Vitamin D receptor
calcifediol
Click here for ligand page
paricalcitol
Click here for ligand page
Targets
Vitamin D receptor
gemini
Click here for ligand page
Targets
Vitamin D receptor
falecalcitriol
Click here for ligand page
Targets
Vitamin D receptor
tacalcitol
Click here for ligand page
Targets
Vitamin D receptor
1,25-dihydroxyvitamin D3
Click here for ligand page
Targets
Vitamin D receptor
calcipotriol
Click here for ligand page
Targets
Vitamin D receptor
seocalcitol
Click here for ligand page
Targets
Vitamin D receptor
2MD
Click here for ligand page
Targets
Vitamin D receptor
vitamin D3
Click here for ligand page
Targets
Farnesoid X receptor-β