ERGOCALCIFEROL

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC A11CC01
UNII VS041H42XC
EPA CompTox DTXSID5020233

Structure

InChI Key MECHNRXZTMCUDQ-RKHKHRCZSA-N
Smiles C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H44O
Molecular Weight 396.66
AlogP 7.64
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 28.81
Unclassified protein
- - - - 60-96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 28.81
Escherichia coli
- - - - 60-96

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEBI 28934
ChEMBL CHEMBL1536
DrugBank DB00153
DrugCentral 2838
FDA SRS VS041H42XC
Human Metabolome Database HMDB0000900
KEGG C05441
PDB D2V
PharmGKB PA449484
PubChem 5280793
SureChEMBL SCHEMBL3420
ZINC ZINC000004629876
CONTENTS