vitamin D3   Click here for help

GtoPdb Ligand ID: 2747

Synonyms: cholecalciferol
Approved drug
vitamin D3 is an approved drug
Comment: Vitamin D3 is one of five forms of vitamin D. It is an inactive steroid molecule with one ring open (secosteroid). Vitamin D3 is converted to bioactive calcitriol by successive hydroxylations in the liver and kidney.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 20.23
Molecular weight 384.34
XLogP 9.9
No. Lipinski's rules broken 1
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Isomeric SMILES CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C
InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26?,27-/m1/s1
Classification Click here for help
Compound class Metabolite or derivative
Approved drug? Yes
WHO Essential Medicine WHO Essential Medicines List (EML) (23rd List, 2023). Access PDF version.
Click to view more information about the WHO Model Lists of Essential Medicines.
IUPAC Name Click here for help
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Database Links Click here for help
BindingDB Ligand 50147583
CAS Registry No. 67-97-0
ChEMBL Ligand CHEMBL432780
DrugBank Ligand DB00169
GtoPdb PubChem SID 135651594
PubChem CID 10883523
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Wikipedia Cholecalciferol