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

General Information of Drug (ID: DR2726)
Drug Name
Ircinal A
Synonyms IRCINAL; Ircinal A; SCHEMBL6007752; CHEMBL332054
Indication Alzheimer disease [ICD11: 8A20] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 410.6 Topological Polar Surface Area 43.8
Heavy Atom Count 30 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5270588
CAS Number
139975-55-6
Formula
C26H38N2O2
Canonical SMILES
C1CCN2CCC3C(=CC(CCC=CC1)(C4C3(C2)CC5N4CCCCC=C5)O)C=O
InChI
1S/C26H38N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,19,22-24,30H,2-3,5-6,8-10,12-16,18,20H2/b4-1-,11-7-/t22-,23-,24+,25-,26-/m0/s1
InChIKey
VGYIUIBYSYNRNZ-ZDWSRKPSSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Ircinal A M1 PDM007570 N. A. Reduction - Reduction of aldehyde 1 Human
Ircinal A M2 PDM007571 N. A. Oxidation - Aldehyde oxidation 1 Human
Ircinal A M3 PDM007572 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
Ircinal A M4 PDM007573 N. A. Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
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 B and E and ircinal A related alkaloids from an Indonesian Acanthostrongylophora sponge and their activity against infectious, tropical parasitic, and Alzheimer's diseases. J Nat Prod. 2006 Jul;69(7):1034-40.
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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