CHOLECALCIFEROL

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 1C6V77QF41
EPA CompTox DTXSID6026294

Structure

InChI Key QYSXJUFSXHHAJI-YRZJJWOYSA-N
Smiles C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H44O
Molecular Weight 384.65
AlogP 7.62
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Glycine receptor
400 - - - -
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
0.21-900 - - - -
Unclassified protein
- - - - 74-80
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- - - - 74-80
Homo sapiens
0.21-400 - - - -
Mus musculus
900 - - - 2.1-53
Rattus norvegicus
- - - - 39

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEBI 28940
ChEMBL CHEMBL1042
DrugBank DB00169
DrugCentral 2840
FDA SRS 1C6V77QF41
Human Metabolome Database HMDB0000876
KEGG C05443
PubChem 5283710
SureChEMBL SCHEMBL3126
ZINC ZINC000004474460
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