SEOCALCITOL

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Synonyms
Status
Molecule Category Free-form
UNII Q0OZ0D9223

Structure

InChI Key LVLLALCJVJNGQQ-SEODYNFXSA-N
Smiles C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H46O3
Molecular Weight 454.7
AlogP 6.43
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 60.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.25 - - -
Rattus norvegicus
- - - - 80

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1908376
DrugBank DB04258
FDA SRS Q0OZ0D9223
Guide to Pharmacology 2777
PDB EB1
PubChem 5288149
SureChEMBL SCHEMBL12028975
ZINC ZINC000003925433
CONTENTS