β-Eudesmol






Names

    • -eudesmol
    • beta -Eudesmol
    • 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
    • CHEMBL88244
    • 2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a-trimethyl-8-methylene-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]-
    • 473-15-4
    • (+)-.BETA.-EUDESMOL
    • 2-Naphthalenemethanol, decahydro-8-methylene-alpha,alpha,4a-trimethyl-, (2R-(2-alpha,4a-alpha,8a-beta)-
    • AKOS030254844
    • (+)-beta-EUDESMOL
    • 2-NAPHTHALENEMETHANOL, DECAHYDRO-.ALPHA.,.ALPHA.,4A-TRIMETHYL-8-METHYLENE-, (2R-(2.ALPHA.,4A.ALPHA.,8A.BETA.))-
    • β-Eudesmol
    • Eudesm-4(14)-en-11-ol
    • 2-((2R,4aR,8aS)-4a-methyl-8-methylenedecahydronaphthalen-2-yl)propan-2-ol
    • b-eudesmol
    • 6R61524P48
    • beta-Eudesmol, >=90% (GC)
    • 2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, (2R,4aR,8aS)-
    • DTXSID60883391
    • SCHEMBL310604
    • 2-Naphthalenemethanol, decahydro-.alpha.,.alpha.,4a-trimethyl-8-methylene-, (2R,4aR,8aS)-
    • 2-Naphthalenemethanol, 1,2.alpha.,3,4,4a,5,6,7,8,8a.alpha.-decahydro-.alpha.,.alpha.,4a.beta.-trimethyl-8-methylene-
    • CHEBI:10417
    • CS-0032182
    • 2-NAPHTHALENEMETHANOL, DECAHYDRO-alpha,alpha,4A-TRIMETHYL-8-METHYLENE-, (2R-(2alpha,4Aalpha,8Abeta))-
    • UNII-6R61524P48
    • beta-EUDESMOL, (+)-
    • beta-Selinenol
    • BDBM50529606
    • beta-Eudesmol
    • Q27108630
    • 2-[(2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl]propan-2-ol
    • (2R,4aR,8aS)-Decahydro-8-methylene-alpha,alpha,4a-trimethyl-2-naphthylmethanol
    • .beta.-Selinenol
    • .BETA.-EUDESMOL, (+)-
    • NS00094764
    • HY-N6018
    • C09664
    • MS-23247
    • 2-Naphthalenemethanol, 1,2alpha,3,4,4a,5,6,7,8,8aalpha-decahydro-alpha,alpha,4abeta-trimethyl-8-methylene-
    • DA-71434
    • .beta.-Eudesmol
    • 2-((2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl)propan-2-ol

Attributes

  • Canonical SMILES

    C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O

  • InChI

    InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1

  • Molecule Class: Terpenoids
  • TPSA: 20.23
  • #RotBonds: 1
  • MW: 222.37199999999999
  • HBD: 1
  • HBA: 1
  • logP: 3.920000000000003
  • Chemical Formula: C15H26O


Species

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

External Databases


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


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) -4.6
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.18
    Human Oral Bioavailability 50% Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -3.01
    Distribution Blood-Brain Barrier (Central Nervous System) -2.47
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 0.54
    Plasma Protein Binding 54.9
    Steady State Volume of Distribution 1.36
    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 Inhibitor
    CYP 2C9 Substrate 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 13.47
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 1.45
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Safe
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Toxic
    Maximum Tolerated Dose -0.25
    Liver Injury II Toxic
    hERG Blockers Safe
    Daphnia Maga 4.25
    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 1.19
    Rat (Acute) 1.96
    Rat (Chronic Oral) 1.48
    Fathead Minnow 3.92
    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 283.77
    Hydration Free Energy -2.29
    Log(D) at pH=7.4 3.44
    Log(P) 4.34
    Log S -4.2
    Log(Vapor Pressure) -2.74
    Melting Point 89.99
    pKa Acid 12.35
    pKa Basic 8.9