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

General Information of Drug (ID: DR2735)
Drug Name
Manzamine A
Synonyms
MANZAMINE; Manzamine A; (4aR,7S,7aR,13Z,14aR,15aR,18Z)-5-(9H-beta-carbolin-1-yl)-4,4a,9,10,11,12,14a,15-octahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(1H,7aH)-ol; 104196-68-1; BDBM50232478; CHEBI:66667; CHEMBL326531; CHEMBL403233; SCHEMBL14377624
Indication Pancreatic cancer [ICD11: 2C10] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 548.8 Topological Polar Surface Area 55.4
Heavy Atom Count 41 Rotatable Bond Count 1
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
6509753
ChEBI ID
CHEBI:66667
CAS Number
104196-68-1
Formula
C36H44N4O
Canonical SMILES
C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78
InChI
1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
InChIKey
FUCSLKWLLSEMDQ-MKYGIPPKSA-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
8-Hydroxymanzamine A DM005491
5270765
Unclear 1 [2]
Ircinal A DM005489
5270588
Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005848 Manzamine A 8-Hydroxymanzamine A Unclear Unclear [2]
MR005849 8-Hydroxymanzamine A Ircinal A Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1870 Fusarium oxysporum Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1871 Fusarium proliferatum Not Available Not Available [2]
Unclear metabolic mechanism (DME-unclear) DME1872 Fusarium solani Not Available Not Available [2]
References
1 Manzamine A exerts anticancer activity against human colorectal cancer cells. Mar Drugs. 2018 Jul 29;16(8). pii: E252.
2 Metabolism and resistance of Fusarium spp. to the manzamine alkaloids via a putative retro pictet-spengler reaction and utility of the rational design of antimalarial and antifungal agents. Mar Biotechnol (NY). 2014 Aug;16(4):412-22.

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