Epipseudovincadifformine






Names

    • Epipseudovincadifformine

Attributes

  • Canonical SMILES

    O=C(OC)C1=C2NC3=CC=CC=C3[C@@](CC4)2[C@H]5N4C[C@H](CC)CC5C1

  • InChI

    InChI=1S/C21H26N2O2/c1-3-13-10-14-11-15(20(24)25-2)18-21(8-9-23(12-13)19(14)21)16-6-4-5-7-17(16)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14?,19+,21+/m1/s1

  • Molecule Class: Alkaloids
  • TPSA: 41.57
  • #RotBonds: 2
  • MW: 338.45100000000014
  • HBD: 1
  • HBA: 4
  • logP: 3.3011000000000017
  • Chemical Formula: C21H26N2O2


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. bufalina China 403123 Cai20170220

External Databases


References

  • Alkaloids isolated from Tabernaemontana bufalina display xanthine oxidase inhibitory activity. Phytochemistry, 2019 (PMID 31302343).

Compound-Protein Relationships

  • No relationship found

Compound Activities

    • Xanthine oxidase 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) -4.81
    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 -2.44
    Distribution Blood-Brain Barrier (Central Nervous System) -2.53
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.85
    Plasma Protein Binding 52.16
    Steady State Volume of Distribution 3.69
    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 Non-Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Inhibitor
    CYP 2D6 Substrate Substrate
    CYP 3A4 Inhibitor Inhibitor
    CYP 3A4 Substrate Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 6.23
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 0.52
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.92
    Liver Injury II Toxic
    hERG Blockers Toxic
    Daphnia Maga 7.69
    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 -6.23
    Rat (Acute) 3.42
    Rat (Chronic Oral) 2.03
    Fathead Minnow 4.06
    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 394.81
    Hydration Free Energy -6.05
    Log(D) at pH=7.4 3.21
    Log(P) 3.53
    Log S -2.72
    Log(Vapor Pressure) -7.27
    Melting Point 160.0
    pKa Acid 9.14
    pKa Basic 7.58