Names

    • 19'(S)-Hydroxyervahanine A

Attributes

  • Canonical SMILES

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


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. corymbosa Malaysia, China 1679252 GK604

External Databases


References

  • Conodurine, conoduramine, and ervahanine derivatives from Tabernaemontana corymbosa. Phytochemistry, 2003 (PMID 12809725).

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) -6.02
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney 7.54
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability 1748.5
    Distribution Blood-Brain Barrier (Central Nervous System) -3.64
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.32
    Plasma Protein Binding 85.73
    Steady State Volume of Distribution 5.38
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor 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 Non-Inhibitor
    CYP 2D6 Substrate Non-Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Inhibitor
    Excretion Clearance 10.41
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor -42.03
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -1.22
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 8.54
    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 -3171213.04
    Rat (Acute) 2.95
    Rat (Chronic Oral) 2.26
    Fathead Minnow 4005.32
    Respiratory Disease Toxic
    Skin Sensitisation Safe
    SR-ATAD5 Safe
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 352933.4
    Hydration Free Energy -2.92
    Log(D) at pH=7.4 4.62
    Log(P) 4.12
    Log S -5.26
    Log(Vapor Pressure) -11563.51
    Melting Point 291.17
    pKa Acid -47.67
    pKa Basic 6.5