Taberbovermine F






Names

    • Taberbovermine F

Attributes

  • Canonical SMILES

    COC1=CC(NC2=C(C(OC)=O)C[C@@](C=C5)(CC)[C@H]4[C@@]23CCN4/C5=C/C(C)=O)=C3C=C1OC

  • InChI

    InChI=1S/C26H30N2O5/c1-6-25-8-7-16(11-15(2)29)28-10-9-26(24(25)28)18-12-20(31-3)21(32-4)13-19(18)27-22(26)17(14-25)23(30)33-5/h7-8,11-13,24,27H,6,9-10,14H2,1-5H3/b16-11+/t24-,25-,26+/m0/s1

  • Molecule Class: Alkaloids
  • TPSA: 77.10000000000001
  • #RotBonds: 5
  • MW: 450.53500000000025
  • HBD: 1
  • HBA: 7
  • logP: 3.7113000000000023
  • Chemical Formula: C26H30N2O5


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) -5.02
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.86
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability -2.71
    Distribution Blood-Brain Barrier (Central Nervous System) -2.86
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.89
    Plasma Protein Binding 70.4
    Steady State Volume of Distribution 2.71
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Non-Inhibitor
    CYP 1A2 substrate Substrate
    CYP 2C19 Inhibitor Non-Inhibitor
    CYP 2C19 substrate Non-Substrate
    CYP 2C9 Inhibitor Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Non-Inhibitor
    CYP 2D6 Substrate Non-Substrate
    CYP 3A4 Inhibitor Inhibitor
    CYP 3A4 Substrate Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 6.96
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor -0.03
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.52
    Liver Injury II Toxic
    hERG Blockers Safe
    Daphnia Maga 5.9
    Micronucleos Toxic
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Safe
    NR-Aromatase Safe
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Toxic
    NR-PPAR-gamma Safe
    NR-TR Toxic
    T. Pyriformis -218.42
    Rat (Acute) 2.79
    Rat (Chronic Oral) 2.22
    Fathead Minnow 4.74
    Respiratory Disease Toxic
    Skin Sensitisation Toxic
    SR-ATAD5 Toxic
    SR-ARE Toxic
    SR-HSE Safe
    SR-MMP Toxic
    SR-p53 Toxic
    General Properties Boiling Point 490.73
    Hydration Free Energy -2.91
    Log(D) at pH=7.4 3.15
    Log(P) 3.32
    Log S -4.21
    Log(Vapor Pressure) -8.16
    Melting Point 206.95
    pKa Acid 8.57
    pKa Basic 6.59