Dodecanoic acid, 3-hydroxy






Names

    • DL-beta-Hydroxylauric acid, >=99% (GC)
    • beta-Hydroxylauric acid
    • DB-006465
    • CHEBI:36206
    • 69C8C72D-C02B-412C-A98C-3B1E0632C948
    • Q27073732
    • HY-113107
    • Dodecanoic acid, 3-hydroxy-
    • 3-OH dodecanoic acid
    • BBL102425
    • STL556227
    • .beta.-Hydroxydodecanoic acid
    • GTPL5850
    • SCHEMBL154695
    • beta-OH lauric acid
    • CHEMBL4288936
    • 3-hydroxy-dodecanoic acid
    • 3-(R)-Hydroxydodecanoic acid
    • DL-beta-Hydroxylauric acid
    • BAA88313
    • MFCD00133279
    • AS-80656
    • DTXSID70862773
    • CS-0059590
    • 3-HYDROXYDODECANOICACID
    • NS00123586
    • Dodecanoic acid,3-hydroxy-
    • AKOS017343263
    • LMFA01050037
    • 3-Hydroxylauric acid
    • 3-OH lauric acid
    • E97715
    • .beta.-Hydroxylauric acid
    • DL-(2)-Hydroxylauric acid
    • 53941-38-1
    • beta-OH dodecanoic acid
    • Dodecanoic acid, 3-hydroxy
    • beta-Hydroxydodecanoic acid
    • 1883-13-2
    • 3-hydroxy lauric acid
    • 3-Hydroxydodecanoic acid
    • PD048981
    • Dodecanoic acid, 3-hydroxy-, (+/-)-
    • BDBM50511002

Attributes

  • Canonical SMILES

    CCCCCCCCCC(CC(=O)O)O

  • InChI

    InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)

  • Molecule Class: Minor compounds
  • TPSA: 57.53
  • #RotBonds: 10
  • MW: 216.321
  • HBD: 2
  • HBA: 2
  • logP: 2.962700000000001
  • Chemical Formula: C12H24O3


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


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

    Category Property Name Predicted Value
    Absorption Caco-2 (logPaap) -5.53
    Human Oral Bioavailability 20% Non-Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -3.25
    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) -3.4
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.74
    Plasma Protein Binding 22.93
    Steady State Volume of Distribution 0.57
    Metabolism Breast Cancer Resistance Protein Non-Inhibitor
    CYP 1A2 Inhibitor Non-Inhibitor
    CYP 1A2 substrate Non-Substrate
    CYP 2C19 Inhibitor Inhibitor
    CYP 2C19 substrate Non-Substrate
    CYP 2C9 Inhibitor Non-Inhibitor
    CYP 2C9 Substrate 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 0.64
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life >= 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Safe
    Bioconcentration Factor 0.36
    Biodegradation Toxic
    Carcinogenesis Safe
    Crustacean Safe
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Toxic
    Maximum Tolerated Dose 1.37
    Liver Injury II Safe
    hERG Blockers Safe
    Daphnia Maga 3.98
    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 4.48
    Rat (Acute) 1.71
    Rat (Chronic Oral) 2.17
    Fathead Minnow 3.66
    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 280.64
    Hydration Free Energy -7.96
    Log(D) at pH=7.4 0.79
    Log(P) 3.49
    Log S -2.58
    Log(Vapor Pressure) -6.92
    Melting Point 92.43
    pKa Acid 3.61
    pKa Basic 7.53