Polyervinine






Names

    • CHEMBL4580115
    • CHEMBL4524874
    • Polyervinine

Attributes

  • Canonical SMILES

    CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=O)C(=C(C1=N3)OC)O)C(=O)OC

  • InChI

    InChI=1S/C43H46N4O10/c1-6-40-15-19(36(51)54-4)33-43(22-13-24(48)29(49)30(53-3)27(22)45-33)9-11-47(39(40)43)28-18-12-21-23(14-25(18)56-31(28)34(40)50)44-32-20(37(52)55-5)16-41(7-2)35-26(57-35)17-46-10-8-42(21,32)38(41)46/h12-14,26,28,31,34-35,38-39,44,49-50H,6-11,15-17H2,1-5H3/t26-,28-,31+,34-,35-,38+,39+,40-,41-,42+,43+/m1/s1

  • Molecule Class: Alkaloids
  • TPSA: 171.98999999999998
  • #RotBonds: 5
  • MW: 778.859
  • HBD: 3
  • HBA: 14
  • logP: 3.276600000000002
  • Chemical Formula: C43H46N4O10


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. corymbosa Malaysia, China 1679252 GK604

External Databases


References

  • Conolodinines A-D, Aspidosperma- Aspidosperma Bisindole Alkaloids with Antiproliferative Activity from Tabernaemontana corymbosa. J Nat Prod, 2019 (PMID 30869890).

Compound-Protein Relationships

  • No relationship found

Compound Activities

    • Antiproliferative
    • Growth 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) -5.55
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Non-Absorbed
    Madin-Darby Canine Kidney 309.5
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability 41210.24
    Distribution Blood-Brain Barrier (Central Nervous System) -3.46
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.81
    Plasma Protein Binding 62.3
    Steady State Volume of Distribution 1.87
    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 Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 4.26
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Toxic
    Bee Toxic
    Bioconcentration Factor -960.27
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose -0.96
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 4.3
    Micronucleos Toxic
    NR-AhR Safe
    NR-AR Safe
    NR-AR-LBD Toxic
    NR-Aromatase Safe
    NR-ER Safe
    NR-ER-LBD Safe
    NR-GR Safe
    NR-PPAR-gamma Safe
    NR-TR Toxic
    T. Pyriformis -74797509.02
    Rat (Acute) 2.91
    Rat (Chronic Oral) 2.54
    Fathead Minnow 94419.67
    Respiratory Disease Toxic
    Skin Sensitisation Toxic
    SR-ATAD5 Toxic
    SR-ARE Toxic
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Toxic
    General Properties Boiling Point 8407726.26
    Hydration Free Energy -2.92
    Log(D) at pH=7.4 3.46
    Log(P) 1.73
    Log S -4.34
    Log(Vapor Pressure) -276797.6
    Melting Point 320.52
    pKa Acid -1959.33
    pKa Basic 8.95