Ervatine






Names

    • Ervatine

Attributes

  • Canonical SMILES

    COC1=CC(N[C@@]3([C@]([C@@](OC)=O)4C([C@@]([C@H](O)C)([H])C[C@]5([H])C4)N(C5)CC3)[C@]2=O)=C2C=C1

  • InChI

    InChI=1S/C22H28N2O5/c1-12(25)16-8-13-10-21(20(27)29-3)18(16)24(11-13)7-6-22(21)19(26)15-5-4-14(28-2)9-17(15)23-22/h4-5,9,12-13,16,18,23,25H,6-8,10-11H2,1-3H3/t12-,13-,16+,18?,21-,22-/m1/s1

  • Molecule Class: Alkaloids
  • TPSA: 88.1
  • #RotBonds: 3
  • MW: 400.47500000000025
  • HBD: 2
  • HBA: 7
  • logP: 1.696499999999999
  • Chemical Formula: C22H28N2O5


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. heyneana India 2563820 -

External Databases


References

  • A new alkaloid and other anti-implantation principles from Tabernaemontana heyneana. Planta Med, 2001 (PMID 11509989).

Compound-Protein Relationships

  • No relationship found

Compound Activities

    • Uterotrophic

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) -5.17
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.89
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability -0.92
    Distribution Blood-Brain Barrier (Central Nervous System) -2.89
    Blood-Brain Barrier Non-Penetrable
    Fraction Unbound (Human) 0.59
    Plasma Protein Binding 48.42
    Steady State Volume of Distribution 1.96
    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 3.26
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor -1.86
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose None
    Liver Injury II Toxic
    hERG Blockers Safe
    Daphnia Maga 5.9
    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 -28.67
    Rat (Acute) 3.02
    Rat (Chronic Oral) 1.67
    Fathead Minnow 4.08
    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 442.02
    Hydration Free Energy -5.6
    Log(D) at pH=7.4 1.67
    Log(P) 1.67
    Log S -2.62
    Log(Vapor Pressure) -8.76
    Melting Point 199.72
    pKa Acid 5.65
    pKa Basic 6.93