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

General Information of Drug (ID: DR1570)
Drug Name
CBT-1
Synonyms
D-Tetrandrine; DL-Tetrandine; Fanchinine; Hanfangchin A; S,S-(+)-Tetrandrine; S-(+)-Tetrandrine; Sinomenine A; Tetrandrin; Tetrandrine(Fanchinine); d-Tetrandr; hanjisong; iso-tetrandrine; tetradrine; tetrandrine; (+)-Tetrandrine; (+-)-Tetrandine; (1beta)-6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman; (S,S)-(+)-Tetrandrine; (S,S)-Tetrandrine; 23495-89-8; 29EX23D5AJ; 518-34-3; BRN 0877811; C38H42N2O6; CCRIS 2705; CHEBI:49; MLS002153946; NSC 77037; NSC-77037; NSC77037; NSC91771; SMR000445630; UNII-29EX23D5AJ
Indication Histiocytic sarcoma [ICD11: 2B31] Phase 1 []
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 622.7 Topological Polar Surface Area 61.9
Heavy Atom Count 46 Rotatable Bond Count 4
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
73078
ChEBI ID
CHEBI:49
CAS Number
518-34-3
TTD Drug ID
D0G4ES
Formula
C38H42N2O6
Canonical SMILES
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
InChI
1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
InChIKey
WVTKBKWTSCPRNU-KYJUHHDHSA-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
CBT-1 Metabolite M2 DM003431 N. A. Oxidation - Demethylation 1 [3]
CBT-1 Metabolite M3 DM003432 N. A. Oxidation - Demethylation 1 [3]
O-demethylated tetrandrine DM003428 N. A. Oxidation - Demethylation 1 [2]
Quinone methide DM003429 N. A. Unclear 2 [2]
O-demethylated tetrandrine GSH conjugate DM003430 N. A. Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013350 CBT-1 O-demethylated tetrandrine Oxidation - Demethylation Unclear [2]
MR013353 CBT-1 CBT-1 Metabolite M2 Oxidation - Demethylation Unclear [3]
MR013354 CBT-1 CBT-1 Metabolite M3 Oxidation - Demethylation Unclear [3]
MR013351 O-demethylated tetrandrine Quinone methide Unclear CYP3A4 ... [2]
MR013352 Quinone methide O-demethylated tetrandrine GSH conjugate Unclear CYP3A5 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[1]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.
2 CYP3A5 mediates bioactivation and cytotoxicity of tetrandrine. Arch Toxicol. 2016 Jul;90(7):1737-48.
3 Pulmonary toxicity and metabolic activation of tetrandrine in CD-1 mice

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