Names

    • Methylenebismehranine

Attributes

  • Canonical SMILES

  • InChI
  • Molecule Class:
  • TPSA:
  • #RotBonds:
  • MW:
  • HBD:
  • HBA:
  • logP:
  • Chemical Formula:


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. bovina China, Vietnam 3036760 Cai20150423

External Databases


References

  • Bis-indole alkaloids from Tabernaemontana bovina. Phytochemistry, 1998 (PMID 11711104).

Compound-Protein Relationships

  • No relationship found

Compound Activities

  • No activity found

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) -5.03
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Non-Absorbed
    Madin-Darby Canine Kidney 0.58
    Human Oral Bioavailability 50% Bioavailable
    P-Glycoprotein Inhibitor Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability 749.97
    Distribution Blood-Brain Barrier (Central Nervous System) -2.8
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.07
    Plasma Protein Binding 61.94
    Steady State Volume of Distribution 2.27
    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 Non-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 9.81
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Toxic
    Avian Toxic
    Bee Toxic
    Bioconcentration Factor -16.76
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.46
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 6.57
    Micronucleos Toxic
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Safe
    NR-Aromatase Toxic
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Safe
    NR-PPAR-gamma Safe
    NR-TR Toxic
    T. Pyriformis -1365710.12
    Rat (Acute) 3.34
    Rat (Chronic Oral) 0.61
    Fathead Minnow 1724.16
    Respiratory Disease Toxic
    Skin Sensitisation Toxic
    SR-ATAD5 Safe
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Toxic
    General Properties Boiling Point 152153.26
    Hydration Free Energy -2.92
    Log(D) at pH=7.4 4.59
    Log(P) 4.3
    Log S -4.76
    Log(Vapor Pressure) -4900.15
    Melting Point 209.06
    pKa Acid -11.4
    pKa Basic 7.66