Taberbovermine E






Names

    • Taberbovermine E

Attributes

  • Canonical SMILES

    OC1=CC3=C(NC2=C(C(OC)=O)C[C@@](C=C5)(CC)[C@H]4[C@@]23CCN4/C5=C/C(C)=O)C=C1OC

  • InChI

    InChI=1S/C25H28N2O5/c1-5-24-7-6-15(10-14(2)28)27-9-8-25(23(24)27)17-11-19(29)20(31-3)12-18(17)26-21(25)16(13-24)22(30)32-4/h6-7,10-12,23,26,29H,5,8-9,13H2,1-4H3/b15-10+/t23-,24-,25+/m0/s1

  • Molecule Class: Alkaloids
  • TPSA: 88.10000000000001
  • #RotBonds: 4
  • MW: 436.50800000000027
  • HBD: 2
  • HBA: 7
  • logP: 3.4083000000000023
  • Chemical Formula: C25H28N2O5


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) -4.95
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.91
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability -2.62
    Distribution Blood-Brain Barrier (Central Nervous System) -2.8
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.83
    Plasma Protein Binding 69.14
    Steady State Volume of Distribution 3.1
    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 Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Inhibitor
    CYP 2D6 Substrate Non-Substrate
    CYP 3A4 Inhibitor Inhibitor
    CYP 3A4 Substrate Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 8.97
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor -0.56
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.78
    Liver Injury II Toxic
    hERG Blockers Safe
    Daphnia Maga 5.6
    Micronucleos Toxic
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Safe
    NR-Aromatase Toxic
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Toxic
    NR-PPAR-gamma Safe
    NR-TR Toxic
    T. Pyriformis -125.87
    Rat (Acute) 2.45
    Rat (Chronic Oral) 2.3
    Fathead Minnow 4.43
    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 495.87
    Hydration Free Energy -3.14
    Log(D) at pH=7.4 2.8
    Log(P) 2.87
    Log S -4.47
    Log(Vapor Pressure) -8.76
    Melting Point 225.86
    pKa Acid 7.73
    pKa Basic 6.31