Heptadecanoic acid ethyl ester






Names

    • DTXSID10161232
    • AKOS015839865
    • MFCD00026658
    • NS00024541
    • HY-W127374
    • Heptadecanoic Acid Ethyl Ester
    • CS-0185611
    • H0526
    • Heptadecanoic acid, ethyl ester
    • Ethylheptadecanoate
    • EINECS 237-822-6
    • Margaric Acid Ethyl Ester
    • Heptadecanoic acid ethyl ester
    • DTXCID8083723
    • H11957
    • Ethyl n-heptadecanoate
    • n-Heptadecanoic acid ethyl ester
    • NSC-137831
    • DB-042506
    • Ethyl heptadecanoate, AldrichCPR
    • NSC 137831
    • SCHEMBL346642
    • 14010-23-2
    • J-007354
    • Ethyl heptadecanoate
    • ETHYL MARGARATE
    • NSC137831
    • AS-60563

Attributes

  • Canonical SMILES

    CCCCCCCCCCCCCCC=CC(=O)OCC

  • InChI

    InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h17-18H,3-16H2,1-2H3

  • Molecule Class: Minor compounds
  • TPSA: 26.3
  • #RotBonds: 15
  • MW: 296.495
  • HBD: 0
  • HBA: 2
  • logP: 6.1969000000000065
  • Chemical Formula: C19H36O2


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) -4.86
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -3.64
    Human Oral Bioavailability 50% Non-Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -3.41
    Distribution Blood-Brain Barrier (Central Nervous System) -1.73
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.54
    Plasma Protein Binding 24.98
    Steady State Volume of Distribution 1.87
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor 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 5.21
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Safe
    Bioconcentration Factor 1.87
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Toxic
    Eye irritation Toxic
    Maximum Tolerated Dose 2.19
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 4.97
    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 4.76
    Rat (Acute) 1.55
    Rat (Chronic Oral) 2.37
    Fathead Minnow 4.18
    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 333.03
    Hydration Free Energy -0.69
    Log(D) at pH=7.4 5.54
    Log(P) 8.26
    Log S -6.05
    Log(Vapor Pressure) -4.76
    Melting Point 18.59
    pKa Acid 10.58
    pKa Basic 4.95