Conoduzidine A






Names

    • Conoduzidine A

Attributes

  • Canonical SMILES

    C1CN2CCC3=C4[C@@H]2[C@@]5([C@H]1OCC5)CC(=O)N4C6=CC=CC=C36

  • InChI

    InChI=1S/C19H20N2O2/c22-16-11-19-7-10-23-15(19)6-9-20-8-5-13-12-3-1-2-4-14(12)21(16)17(13)18(19)20/h1-4,15,18H,5-11H2/t15-,18+,19+/m0/s1

  • Molecule Class: Alkaloids
  • TPSA: 34.47
  • #RotBonds: 0
  • MW: 308.381
  • HBD: 0
  • HBA: 4
  • logP: 2.7634000000000016
  • Chemical Formula: C19H20N2O2


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. corymbosa Malaysia, China 1679252 GK604

External Databases


References

  • Ibogan, Aspidosperman, Vincamine, and Bisindole Alkaloids from a Malayan Tabernaemontana corymbosa: Iboga Alkaloids with C-20α Substitution. J Nat Prod, 2016 (PMID 27077800).

Compound-Protein Relationships

  • No relationship found

Compound Activities

    • Growth inhibitory

Predicted NMR Spectral Data


Predicted MS Fragmentation Pattern

    N.B.: It is recommended to zoom in on a specific area of an MS plot before hovering on a peak.

Predicted ADMET Properties

    Property Model Name Predicted Value
    Absorption Caco-2 (logPaap) -4.56
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.56
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -1.83
    Distribution Blood-Brain Barrier (Central Nervous System) -2.34
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.81
    Plasma Protein Binding 50.84
    Steady State Volume of Distribution 3.62
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Non-Inhibitor
    CYP 1A2 substrate Substrate
    CYP 2C19 Inhibitor Non-Inhibitor
    CYP 2C19 substrate Substrate
    CYP 2C9 Inhibitor Non-Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Non-Inhibitor
    CYP 2D6 Substrate Substrate
    CYP 3A4 Inhibitor Inhibitor
    CYP 3A4 Substrate Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 8.87
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 0.09
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.55
    Liver Injury II Toxic
    hERG Blockers Toxic
    Daphnia Maga 5.63
    Micronucleos Toxic
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Safe
    NR-Aromatase Safe
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Safe
    NR-PPAR-gamma Safe
    NR-TR Safe
    T. Pyriformis -1.52
    Rat (Acute) 3.28
    Rat (Chronic Oral) 1.38
    Fathead Minnow 3.86
    Respiratory Disease Toxic
    Skin Sensitisation Toxic
    SR-ATAD5 Safe
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 438.35
    Hydration Free Energy -4.29
    Log(D) at pH=7.4 1.45
    Log(P) 2.07
    Log S -2.58
    Log(Vapor Pressure) -8.76
    Melting Point 230.76
    pKa Acid 9.36
    pKa Basic 7.04