Penduliflorine B






Names

    • Penduliflorine B

Attributes

  • Canonical SMILES

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

  • InChI

    InChI=1S/C21H24N2O3/c1-3-13-12-23(2)18(10-14(13)8-9-24)20-16(11-19(23)21(25)26)15-6-4-5-7-17(15)22-20/h3-7,9,14,18-19,22H,8,10-12H2,1-2H3/b13-3-/t14-,18-,19-,23+/m1/s1

  • Molecule Class: Alkaloids
  • TPSA: 72.99
  • #RotBonds: 3
  • MW: 352.43400000000014
  • HBD: 1
  • HBA: 3
  • logP: 1.8853999999999997
  • Chemical Formula: C21H24N2O3


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) -5.26
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.8
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -1.43
    Distribution Blood-Brain Barrier (Central Nervous System) -3.22
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.34
    Plasma Protein Binding 59.48
    Steady State Volume of Distribution 1.25
    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 7.29
    Organic Cation Transporter 2 Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 0.78
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose 0.15
    Liver Injury II Safe
    hERG Blockers Safe
    Daphnia Maga 3.84
    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 -4.97
    Rat (Acute) 3.12
    Rat (Chronic Oral) 1.26
    Fathead Minnow 4.19
    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 454.77
    Hydration Free Energy -7.06
    Log(D) at pH=7.4 0.1
    Log(P) -0.16
    Log S -1.57
    Log(Vapor Pressure) -11.08
    Melting Point 232.42
    pKa Acid 4.58
    pKa Basic 6.55