Penduliflorine D






Names

    • Penduliflorine D

Attributes

  • Canonical SMILES

    [O-]C([C@@]1([H])CC(C2=CC=CC=C2N3)=C3[C@@H](C[C@@]([C@H](C4)CC)([H])CC(OC)=O)[N@+]14C)=O

  • InChI

    InChI=1S/C22H28N2O4/c1-4-13-12-24(2)18(9-14(13)10-20(25)28-3)21-16(11-19(24)22(26)27)15-7-5-6-8-17(15)23-21/h5-8,13-14,18-19,23H,4,9-12H2,1-3H3/t13-,14-,18+,19+,24+/m0/s1

  • Molecule Class: Alkaloids
  • TPSA: 82.22
  • #RotBonds: 4
  • MW: 384.47600000000017
  • HBD: 1
  • HBA: 4
  • logP: 1.9393999999999998
  • Chemical Formula: C22H28N2O4


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. penduliflora Cameroon, 37036/HNC, Nigeria 761088 40,411 HCN

External Databases


References

  • Antiplasmodial activities of indole alkaloids from Tabernaemontana penduliflora K. Schum (Apocynaceae). Fitoterapia, 2021 (PMID 34029654).

Compound-Protein Relationships

  • No relationship found

Compound Activities

    • 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) -5.63
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.87
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability -1.55
    Distribution Blood-Brain Barrier (Central Nervous System) -3.51
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.87
    Plasma Protein Binding 68.27
    Steady State Volume of Distribution 0.92
    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 Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 7.33
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 0.88
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Toxic
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.19
    Liver Injury II Toxic
    hERG Blockers Toxic
    Daphnia Maga 3.82
    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 -12.98
    Rat (Acute) 2.98
    Rat (Chronic Oral) 1.69
    Fathead Minnow 3.97
    Respiratory Disease Toxic
    Skin Sensitisation Toxic
    SR-ATAD5 Safe
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 476.96
    Hydration Free Energy -6.64
    Log(D) at pH=7.4 0.39
    Log(P) 0.19
    Log S -1.33
    Log(Vapor Pressure) -10.52
    Melting Point 237.77
    pKa Acid 4.26
    pKa Basic 6.75