8S,13-Cedran-diol






Names

    • 8S,13-Cedran-diol
    • DTXSID40978173
    • Cedrane-8,13-diol
    • 62600-04-8

Attributes

  • Canonical SMILES

    C[C@@H]1CC[C@@H]2C13CC[C@]([C@H](C3)[C@]2(C)CO)(C)O

  • InChI

    InChI=1S/C15H26O2/c1-10-4-5-11-13(2,9-16)12-8-15(10,11)7-6-14(12,3)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15?/m1/s1

  • Molecule Class: Terpenoids
  • TPSA: 40.46
  • #RotBonds: 1
  • MW: 238.37099999999998
  • HBD: 2
  • HBA: 2
  • logP: 2.5822000000000016
  • Chemical Formula: C15H26O2


Species

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

External Databases

    • CAS RN: 62600-04-8

References

  • Chemical composition and antioxidant activity of the essential oil of Tabernaemontana catharinensis A. DC. leaves. Nat Prod Res, 2013 (PMID 22273350).

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) -4.7
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.23
    Human Oral Bioavailability 50% Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -2.72
    Distribution Blood-Brain Barrier (Central Nervous System) -2.51
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.57
    Plasma Protein Binding 51.88
    Steady State Volume of Distribution 1.13
    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 Substrate
    CYP 3A4 Inhibitor Non-Inhibitor
    CYP 3A4 Substrate Non-Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 16.01
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Toxic
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 0.17
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Safe
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose 0.06
    Liver Injury II Toxic
    hERG Blockers Safe
    Daphnia Maga 3.69
    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 -1.23
    Rat (Acute) 1.63
    Rat (Chronic Oral) 1.43
    Fathead Minnow 3.6
    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 318.45
    Hydration Free Energy -5.03
    Log(D) at pH=7.4 2.44
    Log(P) 2.6
    Log S -2.84
    Log(Vapor Pressure) -4.95
    Melting Point 148.87
    pKa Acid 11.55
    pKa Basic 9.86