Tetradecane, 2,6,10-trimethyl






Names

    • 2,6,10-trimethyl-tetradecane
    • Tetradecane, 2,6,10-trimethyl-
    • DTXSID90933535
    • NS00076509
    • UNII-UKT7FUH5HQ
    • Tetradecane, 2,6,10-trimethyl
    • 2,6,10-Trimethyltetradecane
    • UKT7FUH5HQ
    • 14905-56-7

Attributes

  • Canonical SMILES

    CC(C)CCCC(C)CCCC(C)CCCC

  • InChI

    InChI=1S/C17H36/c1-6-7-11-16(4)13-9-14-17(5)12-8-10-15(2)3/h15-17H,6-14H2,1-5H3

  • Molecule Class: Minor compounds
  • TPSA: 0.0
  • #RotBonds: 11
  • MW: 240.47499999999994
  • HBD: 0
  • HBA: 0
  • logP: 6.445400000000007
  • Chemical Formula: C17H36


Species

    Species Place of Collection NCBI Taxonomy Voucher Specimen
    T. catharinensis Brazil 403124 UEC117862

External Databases

    • PubChem CID: 85785
    • CAS RN: 14905-56-7

References

  • Chromatographic analysis and antioxidant capacity of Tabernaemontana catharinensis. Nat Prod Commun, 2014 (PMID 24660464).

Compound-Protein Relationships

  • No relationship found

Compound Activities

    • Antioxidant

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) -4.37
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.27
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -3.3
    Distribution Blood-Brain Barrier (Central Nervous System) -2.84
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.34
    Plasma Protein Binding 17.29
    Steady State Volume of Distribution 3.98
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Inhibitor
    CYP 1A2 substrate Substrate
    CYP 2C19 Inhibitor Inhibitor
    CYP 2C19 substrate Non-Substrate
    CYP 2C9 Inhibitor Inhibitor
    CYP 2C9 Substrate Non-Substrate
    CYP 2D6 Inhibitor Non-Inhibitor
    CYP 2D6 Substrate Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 9.66
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 3.33
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Toxic
    Eye irritation Toxic
    Maximum Tolerated Dose 0.83
    Liver Injury II Safe
    hERG Blockers Safe
    Daphnia Maga 5.48
    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 6.32
    Rat (Acute) 1.17
    Rat (Chronic Oral) 1.95
    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 266.37
    Hydration Free Energy 5.02
    Log(D) at pH=7.4 6.22
    Log(P) 8.87
    Log S -6.45
    Log(Vapor Pressure) -1.81
    Melting Point -44.01
    pKa Acid 12.85
    pKa Basic 9.41