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

General Information of Drug (ID: DR2727)
Drug Name
Hydroxymanzamine A
Synonyms
8-Hydroxymanzamine A; 8-OH-MANZAMINE A; (+)8-Hydroxymanzamine A; (4aR,7S,7aR,13Z,14aR,15aR,18Z)-5-(8-hydroxy-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; 154466-37-2; CHEBI:66669
Indication Ovarian cancer [ICD11: 2C73] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 564.8 Topological Polar Surface Area 75.6
Heavy Atom Count 42 Rotatable Bond Count 1
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
5270765
ChEBI ID
CHEBI:66669
CAS Number
154466-37-2
TTD Drug ID
D09ITI
Formula
C36H44N4O2
Canonical SMILES
C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O
InChI
1S/C36H44N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-15,18,23,25,29,34,38,41-42H,2-3,5-6,8-10,16-17,19-22,24H2/b4-1-,12-7-/t25-,29-,34+,35-,36-/m0/s1
InChIKey
AMSNINGPDSUBHZ-WAUQNXBMSA-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
Ircinal A DM005489
5270588
Multi-steps Reaction - Reduction; hydrolysis 1 [2]
Ircinol A DM005490
6481128
Other reaction - Dehyration 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007050 Hydroxymanzamine A Ircinal A Multi-steps Reaction - Reduction; hydrolysis Unclear [2]
MR007051 Ircinal A Ircinol A Other reaction - Dehyration 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 8-Hydroxymanzamine A, a beta-carboline alkaloid from a sponge, Pachypellina sp. J Nat Prod. 1994 Jan;57(1):168-70.
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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