Irisdichototin G






Names

    • Irisdichototin G

Attributes

  • Canonical SMILES

    COC1=CC=C([C@H]([C@@H](CO)O)O)C=C1O

  • InChI

    InChI=1S/C10H14O5/c1-15-9-3-2-6(4-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m1/s1

  • Molecule Class: Minor compounds
  • TPSA: 90.15
  • #RotBonds: 4
  • MW: 214.217
  • HBD: 4
  • HBA: 5
  • logP: -0.2126
  • Chemical Formula: C10H14O5


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. inconspicua Cameroon 761075 NHC61026

External Databases


References

  • A New Antimicrobial Phenylpropanol from the Leaves of Tabernaemontana inconspicua Stapf. (Apocynaceae) Inhibits Pathogenic Gram-Negative Bacteria. Antibiotics (Basel), 2022 (PMID 35052998).

Compound-Protein Relationships

  • No relationship found

Compound Activities

    • Antimicrobial

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) -4.97
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.23
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -2.11
    Distribution Blood-Brain Barrier (Central Nervous System) -3.58
    Blood-Brain Barrier Non-Penetrable
    Fraction Unbound (Human) 0.44
    Plasma Protein Binding 36.08
    Steady State Volume of Distribution 0.69
    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 8.42
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Safe
    Bioconcentration Factor -0.34
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Safe
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose 0.96
    Liver Injury II Safe
    hERG Blockers Safe
    Daphnia Maga 3.38
    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 -0.16
    Rat (Acute) 1.97
    Rat (Chronic Oral) 3.29
    Fathead Minnow 3.55
    Respiratory Disease Safe
    Skin Sensitisation Toxic
    SR-ATAD5 Safe
    SR-ARE Safe
    SR-HSE Safe
    SR-MMP Safe
    SR-p53 Safe
    General Properties Boiling Point 361.48
    Hydration Free Energy -15.3
    Log(D) at pH=7.4 -0.48
    Log(P) -1.01
    Log S -1.28
    Log(Vapor Pressure) -6.8
    Melting Point 137.47
    pKa Acid 8.2
    pKa Basic 3.79