Ervatamine F






Names

    • Ervatamine F

Attributes

  • Canonical SMILES

    C[C@@H]([C@]1([H])[C@]2([H])[N@@](CC3)C[C@@](C1)([H])C[C@@]2(C(OC)=O)[C@]3(NC4=C5C=CC=C4)C5=O)O

  • InChI

    InChI=1S/C21H26N2O4/c1-12(24)15-9-13-10-20(19(26)27-2)17(15)23(11-13)8-7-21(20)18(25)14-5-3-4-6-16(14)22-21/h3-6,12-13,15,17,22,24H,7-11H2,1-2H3/t12-,13+,15+,17-,20+,21+/m0/s1

  • Molecule Class: Alkaloids
  • TPSA: 78.87
  • #RotBonds: 2
  • MW: 370.44900000000007
  • HBD: 2
  • HBA: 6
  • logP: 1.6878999999999995
  • 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) -5.0
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.81
    Human Oral Bioavailability 50% Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability -1.1
    Distribution Blood-Brain Barrier (Central Nervous System) -2.68
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.63
    Plasma Protein Binding 57.8
    Steady State Volume of Distribution 2.4
    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 Non-Inhibitor
    CYP 2D6 Substrate Non-Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 4.1
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor -2.07
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose 0.17
    Liver Injury II Toxic
    hERG Blockers Safe
    Daphnia Maga 5.51
    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 -10.71
    Rat (Acute) 3.39
    Rat (Chronic Oral) 1.79
    Fathead Minnow 4.01
    Respiratory Disease Toxic
    Skin Sensitisation Safe
    SR-ATAD5 Toxic
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 422.94
    Hydration Free Energy -3.88
    Log(D) at pH=7.4 1.4
    Log(P) 1.76
    Log S -2.61
    Log(Vapor Pressure) -8.88
    Melting Point 209.48
    pKa Acid 5.08
    pKa Basic 7.37