CALCIPOTRIENE

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Trade Names
Synonyms
Status
Molecule Category Free-form
UNII 143NQ3779B
EPA CompTox DTXSID0046648

Structure

InChI Key LWQQLNNNIPYSNX-UROSTWAQSA-N
Smiles C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChI
InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H40O3
Molecular Weight 412.61
AlogP 5.09
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 60.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

Mechanism of Action Action Reference
Vitamin D receptor agonist AGONIST PubMed Wikipedia
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
- - 0.31 - 95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 32 - - 95
Rattus norvegicus
- - - - 100

Target Conservation

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

Related Entries

Cross References

Resources Reference
ChEBI 50749
ChEMBL CHEMBL1200666
DrugBank DB02300
DrugCentral 465
FDA SRS 143NQ3779B
Human Metabolome Database HMDB0015567
Guide to Pharmacology 2778
KEGG D01125
PDB MC9
PubChem 5288783
SureChEMBL SCHEMBL2853
ZINC ZINC000003921872
CONTENTS