CALCIFEDIOL

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Mixture
ATC A11CC06 H05BX05
UNII T0WXW8F54E
EPA CompTox DTXSID0022721

Structure

InChI Key JWUBBDSIWDLEOM-DTOXIADCSA-N
Smiles C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
InChI
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H46O3
Molecular Weight 418.66
AlogP 6.73
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group I Nuclear hormone receptor subfamily 1 group I member 1
600 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
600 400-500 - - 9.2

Target Conservation

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

Cross References

Resources Reference
ChEBI 17933
ChEMBL CHEMBL1040
DrugBank DB00146
DrugCentral 464
FDA SRS T0WXW8F54E
Human Metabolome Database HMDB0003550
Guide to Pharmacology 6921
KEGG C01561
PDB VDY
PubChem 6441383
SureChEMBL SCHEMBL3296
ZINC ZINC000004474414
ChEMBL CHEMBL3544909
FDA SRS P6YZ13C99Q
Guide to Pharmacology 6921
PubChem 6441383
SureChEMBL SCHEMBL63580
CONTENTS