Dambonitol






Names

    • Dambonite
    • 523-94-4
    • SCHEMBL12858900
    • SCHEMBL4087933
    • Dambonitol
    • DTXSID601318426
    • (1R,3S,4R,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol
    • CHEBI:173588

Attributes

  • Canonical SMILES

    CO[C@@H]1[C@@H](O)C(O)[C@@H](O)[C@H](OC)C1O

  • InChI

    InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3?,4-,5+,6?,7+,8-

  • Molecule Class: Minor compounds
  • TPSA: 99.38000000000001
  • #RotBonds: 2
  • MW: 208.21
  • HBD: 4
  • HBA: 6
  • logP: -2.5263999999999984
  • Chemical Formula: C8H16O6


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) -5.05
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -3.33
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -2.04
    Distribution Blood-Brain Barrier (Central Nervous System) -4.19
    Blood-Brain Barrier Non-Penetrable
    Fraction Unbound (Human) 0.42
    Plasma Protein Binding 29.89
    Steady State Volume of Distribution 0.35
    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 1.4
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor -1.36
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Safe
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose 2.24
    Liver Injury II Safe
    hERG Blockers Safe
    Daphnia Maga 4.4
    Micronucleos Safe
    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 -2.14
    Rat (Acute) 1.26
    Rat (Chronic Oral) 3.15
    Fathead Minnow 1.29
    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 332.78
    Hydration Free Energy -22.76
    Log(D) at pH=7.4 -1.74
    Log(P) -2.06
    Log S -0.26
    Log(Vapor Pressure) -9.66
    Melting Point 159.98
    pKa Acid 8.98
    pKa Basic 3.8