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

General Information of Drug (ID: DR0382)
Drug Name
NSC-9705
Synonyms
Corticosteron; Kendall's compound B; Reichstein's B; Reichstein's substance H; (11beta)-11,21-Dihydroxypregn-4-ene-3,20-dione; 11,12-Dihydroxyprogesterone; 11,21-Dihydroxyprogesterone; 11-Hydroxycorticoaldosterone; 11-beta,21-Dihydroxypregn-3,20-dione; 11Beta,21-dihydroxypregn-4-ene-3,20-dione; 11beta,21-Dihydroxy-4-pregnene-3,20-dione; CORTICOSTERONE; Compound B; 11beta,21-Dihydroxyprogesterone; 17-Deoxycortisol; 4-Pregnene-11beta,21-diol-3,20-dione; 50-22-6; CCRIS 6753; CHEBI:16827; NSC9705; UNII-W980KJ009P
Indication Osteoarthritis [ICD11: FA00] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 346.5 Topological Polar Surface Area 74.6
Heavy Atom Count 25 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5753
PubChem SID
5219 ; 75084 ; 804393 ; 841767 ; 855741 ; 6435953 ; 7886418 ; 7978988 ; 8143631 ; 8153530 ; 10321632 ; 11466460 ; 11467580 ; 11486119 ; 17389502 ; 17404783 ; 24278302 ; 24856812 ; 24869860 ; 25630774 ; 26751495 ; 26758495 ; 29224789 ; 46386953 ; 46504547 ; 47275526 ; 47646532 ; 48018879 ; 48243330 ; 48318377 ; 48393901 ; 48393902 ; 48421980 ; 48424986 ; 49698488 ; 49956045 ; 50104040 ; 53777326 ; 53788667 ; 53834312 ; 56311825 ; 56312404 ; 56312772 ; 56313244 ; 56423132 ; 57322931 ; 57390013 ; 57648276 ; 57650717 ; 58685480
ChEBI ID
CHEBI:16827
CAS Number
50-22-6
TTD Drug ID
D03TNT
Formula
C21H30O4
Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
InChI
1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey
OMFXVFTZEKFJBZ-HJTSIMOOSA-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
20-dihydrocorticosterone DM005932
193726
Other reaction - Conversion 1 [2]
Unclear DM009999 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006386 NSC-9705 Unclear Unclear CYP3A4 [3]
MR006387 NSC-9705 20-dihydrocorticosterone Other reaction - Conversion 11HSD [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
11-hydroxysteroid dehydrogenase (11HSD) DMEN299 Bacteroides fragilis Not Available Not Available [2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 ClinicalTrials.gov (NCT01079455) Comparison of Hyaluronic Acid and Corticosteroid Intra-articular Injections for the Treatment of Osteoarthritis of the Hip.
2 Metabolism of corticosterone in mammalian and avian intestine
3 Studies on pharmacokinetic drug interaction potential of vinpocetine. Medicines (Basel). 2015 Jun 5;2(2):93-105.

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