Cononuridine






Names

    • Cononuridine

Attributes

  • Canonical SMILES

    CC(=O)C12CC3C[C@@H]4C1[C@@H](CC5=C4NC6=CC=CC=C56)N(C3)O2

  • InChI

    InChI=1S/C19H20N2O2/c1-10(22)19-8-11-6-14-17(19)16(21(9-11)23-19)7-13-12-4-2-3-5-15(12)20-18(13)14/h2-5,11,14,16-17,20H,6-9H2,1H3/t11?,14-,16-,17?,19?/m1/s1

  • Molecule Class: Alkaloids
  • TPSA: 45.33
  • #RotBonds: 1
  • MW: 308.3810000000001
  • HBD: 1
  • HBA: 3
  • logP: 2.7910000000000013
  • Chemical Formula: C19H20N2O2


Species

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

External Databases


References

  • A Hexacyclic, Iboga-Derived Monoterpenoid Indole with a Contracted Tetrahydroazepine C-Ring and Incorporation of an Isoxazolidine Moiety, a Seco-Corynanthean, an Aspidosperma-Aspidosperma Bisindole with Anticancer Properties, and the Absolute Configuration of the Pyridopyrimidine Indole Alkaloid, Vernavosine. J Nat Prod, 2016 (PMID 27759387).

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) -4.89
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.8
    Human Oral Bioavailability 50% Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -1.8
    Distribution Blood-Brain Barrier (Central Nervous System) -2.45
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.79
    Plasma Protein Binding 57.31
    Steady State Volume of Distribution 2.35
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor 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 Non-Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 17.03
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Toxic
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 1.61
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.85
    Liver Injury II Toxic
    hERG Blockers Safe
    Daphnia Maga 3.66
    Micronucleos Toxic
    NR-AhR Toxic
    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 -0.16
    Rat (Acute) 2.28
    Rat (Chronic Oral) 1.38
    Fathead Minnow 3.97
    Respiratory Disease Toxic
    Skin Sensitisation Safe
    SR-ATAD5 Safe
    SR-ARE Toxic
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 418.25
    Hydration Free Energy -6.6
    Log(D) at pH=7.4 2.47
    Log(P) 2.51
    Log S -3.74
    Log(Vapor Pressure) -8.83
    Melting Point 207.39
    pKa Acid 9.8
    pKa Basic 4.33