Taberbovermine G






Names

    • Taberbovermine G

Attributes

  • Canonical SMILES

    OC1=CC3=C(NC2=C(C(OC)=O)C[C@@]5(CC)[C@H]4[C@@]23CCN4C(CC(C)=O)[C@@H]6[C@H]5O6)C=C1OC

  • InChI

    InChI=1S/C25H30N2O6/c1-5-24-11-13(22(30)32-4)20-25(14-9-17(29)18(31-3)10-15(14)26-20)6-7-27(23(24)25)16(8-12(2)28)19-21(24)33-19/h9-10,16,19,21,23,26,29H,5-8,11H2,1-4H3/t16?,19-,21-,23+,24-,25-/m1/s1

  • Molecule Class: Alkaloids
  • TPSA: 100.63000000000001
  • #RotBonds: 5
  • MW: 454.52300000000025
  • HBD: 2
  • HBA: 8
  • logP: 2.494300000000001
  • Chemical Formula: C25H30N2O6


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. bovina China - Cai20170612

External Databases


References

  • Diverse aspidosperma-type alkaloids from the leaves of Tabernaemontana bovina with anti-hepatoma activity. Fitoterapia, 2023 (PMID 37336417).

Compound-Protein Relationships

  • No relationship found

Compound Activities

    • Antihepatoma
    • Cytotoxicity

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) -5.39
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.94
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability -1.83
    Distribution Blood-Brain Barrier (Central Nervous System) -3.05
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.57
    Plasma Protein Binding 32.95
    Steady State Volume of Distribution 2.51
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Non-Inhibitor
    CYP 1A2 substrate Non-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 13.24
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor -0.15
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.74
    Liver Injury II Safe
    hERG Blockers Safe
    Daphnia Maga 9.28
    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 Toxic
    T. Pyriformis -273.53
    Rat (Acute) 2.57
    Rat (Chronic Oral) 1.99
    Fathead Minnow 4.17
    Respiratory Disease Toxic
    Skin Sensitisation Safe
    SR-ATAD5 Toxic
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Toxic
    General Properties Boiling Point 480.13
    Hydration Free Energy -2.84
    Log(D) at pH=7.4 1.81
    Log(P) 0.85
    Log S -3.05
    Log(Vapor Pressure) -9.3
    Melting Point 186.37
    pKa Acid 5.4
    pKa Basic 5.32