Ervatamine H






Names

    • Ervatamine H

Attributes

  • Canonical SMILES

    C(OC)(=O)[C@]12[C@]3([N@](C[C@@](C1)([C@@H](O)[C@@]3([C@H](C)O)[H])[H])CCC4=C2NC=5C4=CC=CC5)[H]

  • InChI

    InChI=1S/C21H26N2O4/c1-11(24)16-17(25)12-9-21(20(26)27-2)18-14(7-8-23(10-12)19(16)21)13-5-3-4-6-15(13)22-18/h3-6,11-12,16-17,19,22,24-25H,7-10H2,1-2H3/t11-,12+,16-,17+,19-,21+/m0/s1

  • Molecule Class: Alkaloids
  • TPSA: 85.78999999999999
  • #RotBonds: 2
  • MW: 370.44900000000007
  • HBD: 3
  • HBA: 5
  • logP: 1.1967999999999996
  • Chemical Formula: C21H26N2O4


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) -5.35
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -5.17
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability -0.86
    Distribution Blood-Brain Barrier (Central Nervous System) -2.97
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.79
    Plasma Protein Binding 60.07
    Steady State Volume of Distribution 5.44
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor 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 Inhibitor
    CYP 2D6 Substrate Non-Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 10.51
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor -0.98
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.9
    Liver Injury II Toxic
    hERG Blockers Toxic
    Daphnia Maga 6.29
    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 -12.99
    Rat (Acute) 3.71
    Rat (Chronic Oral) 2.66
    Fathead Minnow 4.07
    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 450.44
    Hydration Free Energy -6.9
    Log(D) at pH=7.4 1.73
    Log(P) 0.89
    Log S -3.1
    Log(Vapor Pressure) -9.98
    Melting Point 227.68
    pKa Acid 6.96
    pKa Basic 7.14