Eicosanoic acid ethyl ester






Names

    • UNII-KKI20ZX76X
    • SCHEMBL5204092
    • HY-W013203
    • J-011700
    • DTXCID7093826
    • Arachidate, ethyl ester
    • DTXSID50171335
    • AS-59395
    • CHEBI:84859
    • Q27158128
    • D82078
    • Ethyl icosanoate
    • Icosanoic Acid Ethyl Ester
    • QSPL 091
    • ETHYL EICOSANOATE
    • KKI20ZX76X
    • Ethyl arachidate
    • MFCD00056233
    • A0899
    • Arachidic acid, ethyl ester
    • EPA 90E; Incromega E 7010
    • Ethyl Arachate
    • Ethyl arachidate, >=99%
    • Ethyl eicosanoic acid
    • Ethyl arachidic acid
    • Eicosanoic acid ethyl ester
    • 18281-05-5
    • CS-W013919
    • Eicosanoate, ethyl ester
    • Ethylicosanoate
    • DB-044475
    • Eicosanoic acid, ethyl ester
    • Arachidic acid ethyl ester
    • AKOS015903273
    • SY052934

Attributes

  • Canonical SMILES

    CCCCCCCCCCCCCCCCCCCC(OCC)=O

  • InChI

    InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h3-21H2,1-2H3

  • Molecule Class: Minor compounds
  • TPSA: 26.3
  • #RotBonds: 19
  • MW: 340.59200000000004
  • HBD: 0
  • HBA: 2
  • logP: 7.591200000000009
  • Chemical Formula: C22H44O2


Species

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

External Databases


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) -5.04
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -3.62
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Substrate
    Skin Permeability -3.37
    Distribution Blood-Brain Barrier (Central Nervous System) -1.63
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.92
    Plasma Protein Binding 35.09
    Steady State Volume of Distribution 1.8
    Metabolism Breast Cancer Resistance Protein 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 4.76
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Safe
    Bioconcentration Factor 1.72
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Toxic
    Eye irritation Toxic
    Maximum Tolerated Dose 2.45
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 5.02
    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 7.35
    Rat (Acute) 1.51
    Rat (Chronic Oral) 2.51
    Fathead Minnow 4.23
    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 373.99
    Hydration Free Energy -0.94
    Log(D) at pH=7.4 6.33
    Log(P) 9.79
    Log S -6.64
    Log(Vapor Pressure) -6.04
    Melting Point 38.79
    pKa Acid 11.38
    pKa Basic 5.77