Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5052)
Drug Name
Cholecalciferol
Synonyms
Arachitol; Calciol; Cholecalciferolum; Colecalciferol; Colecalciferolo; Colecalciferolum; Colecalcipherol; Delsterol; Deparal; Ebivit; FeraCol; Provitamine; Provitina; Rampage; Ricketon; Trivitan; Vigorsan; Colecalciferolo [DCIT]; VITAMIN D; Duphafral D3 1000; LT00244775; NEO Dohyfral D3; Oleovitamin D3; TNP00266; VITAMIN D3 POWDER; VITAMIN_D3; Vitamin D3; Vitamin D3 emulsifiable; Activated 7-dehydrocholesterol; Cholecalciferol (D3); Cholecalciferol, D3; Colecalciferol (INN); Colecalciferolum [INN-Latin]; D3-Vicotrat; D3-Vigantol; Delta-D; Irradiated 7-dehydrocholesterol; Micro-dee; Vitamin d-3; Cholecalciferol (JP15/USP); Cholecalciferol [USAN:BAN:JAN]; Delta-D (TN); Vitinc Dan-Dee-3; Vi-de-3-hydrosol; (+)-Vitamin D3; (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol; (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol; (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol; (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol; 25(OH)D; 7-Dehydrocholesterol activated; 7-Dehydrocholesterol, Activated; 7-Dehydrocholesterol, irradiated; 7-Dehydrocholestrol, activated; 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3-ol; 9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3beta-ol; 9,10-Secocholesta-5(Z),7(E),10(19)-trien-3(beta.)-ol; 9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol
Indication Vitamin D deficiency [ICD11: 5B55-5B5F] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 384.6 Topological Polar Surface Area 20.2
Heavy Atom Count 28 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
5280795
ChEBI ID
CHEBI:28940
CAS Number
67-97-0
TTD Drug ID
D0K5WS
Formula
C27H44O
Canonical SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C
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
InChIKey
QYSXJUFSXHHAJI-YRZJJWOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Calcifediol DM005283
5283731
Unclear - Unclear 1 [3]
1,25-dihydroxyvitamin D3 DM001542
5280453
Unclear - Unclear 2 [3]
24,25(OH)2D3 DM018655 N. A. Unclear - Unclear 2 [3]
3-epl-25(OH)2D3 DM018656 N. A. Unclear - Unclear 2 [3]
1,24,25(OH)2D3 DM018657 N. A. Unclear - Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010845 Cholecalciferol Calcidiol Unclear - Unclear CYP2R1 ... [3]
MR010846 Calcidiol Calcitriol Unclear - Unclear CYP27B1 [3]
MR010847 Calcidiol 24,25(OH)2D3 Unclear - Unclear CYP24A1 [3]
MR010848 Calcidiol 3-epl-25(OH)2D3 Unclear - Unclear Unclear [3]
MR010849 Calcitriol 1,24,25(OH)2D3 Unclear - Unclear CYP24A1 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Calcidiol 1-monooxygenase (CYP27B1) DME0046 Homo sapiens
CP27B_HUMAN
1.14.15.18
[2]
Vitamin D 25-hydroxylase (CYP2R1) DME0100 Homo sapiens
CP2R1_HUMAN
1.14.14.24
[3]
Vitamin D(3) 24-hydroxylase (CYP24A1) DME0038 Homo sapiens
CP24A_HUMAN
1.14.15.16
[3]
Vitamin D(3) 25-hydroxylase (CYP27A1) DME0026 Homo sapiens
CP27A_HUMAN
1.14.15.15
[3]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2747).
2 Is calcifediol better than cholecalciferol for vitamin D supplementation?
3 Vitamin D Metabolite Profile in Cholecalciferol- or Calcitriol-Supplemented Healthy and Mammary Gland Tumor-Bearing Mice

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