General Information of the Compound
Compound ID
CP0302679
Compound Name
CHEBI:17933
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Synonyms
(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol
(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
(5Z,7E)-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol
25(OH)D3
25-(OH)Vitamin D3
25-Hydroxycholecalciferol
25-Hydroxycholecalciferol (Calcifediol)
25-Hydroxycholescalciferol
25-Hydroxyvitamin D
25-Hydroxyvitamin D3 monohydrate
25-hydroxyvitamin D3
3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL
5,6-cis-25-Hydroxyvitamin D3
5,6-trans-25-Hydroxycholescalciferol
5,6-trans-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol
9,10-Secocholesta-5,7,10(19)-triene-3beta,25-diol
BML2-E02
Calcidiol
Calcifediol
Calcifediol anhydrous
Calcifediolum
Calcifediolum [INN-Latin]
Calcifidiol
Delakmin
Hidroferol
Ro 8-8892
U-32070E
VDY
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Structure
Formula
C27H44O2
Molecular Weight
400.647
Canonical SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
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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
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InChIKey
JWUBBDSIWDLEOM-DTOXIADCSA-N
CAS
19356-17-3
Physicochemical Property
logP
6.7339
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5283731
SID: 16186004
ChEMBL ID
CHEMBL1040
DrugBank ID
DB00146
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06697, Sterol regulatory element-binding protein 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1176 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Calcidiol )
Drug Name Calcidiol
Company United Research Laboratories
Indication
Vitamin D deficiency
Approved
Target(s)
Vitamin D3 receptor (VDR)
 Target Info 
Antagonist
Drug 2 ( Calcifediol )
Drug Name Calcifediol
Indication
Coronavirus Disease 2019 (COVID-19)
Phase 2/3