Campesterol






Names

    • DTXSID801009891
    • 24-alpha-Methylcholesterol
    • Campesterin
    • Ergost-5-en-3-ol-, (24R, 3.beta.)-
    • (3beta,24R)-ergost-5-en-3-ol
    • (24R)-Ergost-5-en-3-beta-ol
    • GLXC-13285
    • Ergost-5-en-3beta-ol, (24R)-
    • Ergost-5-en-3-beta-ol
    • (24R)-5-Ergosten-3b-ol
    • 3 beta, 24R-ergost-5-en-3-ol
    • 1ST000522
    • Campesterol
    • CHEBI:28623
    • CAMPESTEROL [WHO-DD]
    • (3-beta)-Ergost-5-en-3-ol
    • MS-26818
    • (24R)-Methylcholest-5-en-3b-ol
    • 5L5O665639
    • NSC-224330
    • AC-34100
    • HY-N1459
    • BF0849B6-7A25-4057-93A9-EB053E920C49
    • CHEMBL520535
    • delta5-24-Isoergosten-3beta-ol
    • DTXCID1020988
    • C01789
    • NSC 224330
    • (3.BETA.,24R)-ERGOST-5-EN-3-OL
    • Campasterol
    • 24a-Methylcholesterol
    • (3b,24R)-Ergost-5-en-3-ol
    • (3-beta-24R)-Ergost-5-en-3-ol
    • 24.alpha.-Methylcholesterol
    • CAMPESTEROL [MI]
    • Campest-5-en-3beta-ol
    • CAMPESTEROL (CONSTITUENT OF PYGEUM)
    • (24R)-Ergost-5-en-3beta-ol
    • cholest 5-en-3-ol, 24-methyl
    • NS00009246
    • Ergost-5-en-3-ol, (3b,24R)-
    • SCHEMBL94161
    • NCGC00522517-01
    • CAMPESTEROL
    • (24R)-5-Ergosten-3beta-ol
    • 24a-Methyl-5-cholesten-3b-ol
    • (24R)ergost-5-en-3beta-ol
    • CS-6302
    • Ergost-5-en-3-ol, (3beta,24R)-
    • (24S)-beta-Methyl cholesterol
    • .DELTA.5-24-Isoergosten-3.beta.-ol
    • MFCD28143670
    • 24alpha-Methylcholesterol
    • 24-methyl-5-Cholestene-3-ol
    • CAMPESTEROL (CONSTITUENT OF SAW PALMETTO)
    • (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
    • Q2756479
    • (24R)-Methylcholest-5-en-3.beta.-ol
    • 24-Methylcholest-5-en-3beta-ol
    • CAMPESTEROL (CONSTITUENT OF SAW PALMETTO) [DSC]
    • CAMPESTEROL (CONSTITUENT OF PYGEUM) [DSC]
    • LMST01030097
    • UNII-5L5O665639
    • 24.alpha.-Methyl-5-cholesten-3.beta.-ol
    • 24(R)-methylcholesterol
    • (24R)-24-methylcholest-5-en-3beta-ol
    • (24R)-5-Ergosten-3-beta-ol
    • 474-62-4
    • (24R)-Ergost-5-en-3b-ol
    • EINECS 207-484-4

Attributes

  • Canonical SMILES

    C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

  • InChI

    InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

  • Molecule Class: Terpenoids
  • TPSA: 20.23
  • #RotBonds: 5
  • MW: 400.6910000000002
  • HBD: 1
  • HBA: 1
  • logP: 7.63470000000001
  • Chemical Formula: C28H48O


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

    Property Model Name Predicted Value
    Absorption Caco-2 (logPaap) -4.91
    Human Oral Bioavailability 20% Bioavailable
    Human Intestinal Absorption Absorbed
    Madin-Darby Canine Kidney -4.41
    Human Oral Bioavailability 50% Bioavailable
    P-Glycoprotein Inhibitor Non-Inhibitor
    P-Glycoprotein Substrate Non-Substrate
    Skin Permeability -2.75
    Distribution Blood-Brain Barrier (Central Nervous System) -2.26
    Blood-Brain Barrier Penetrable
    Fraction Unbound (Human) 1.66
    Plasma Protein Binding 81.99
    Steady State Volume of Distribution 1.59
    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 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 Substrate
    OATP1B1 Non-Inhibitor
    OATP1B3 Non-Inhibitor
    Excretion Clearance 13.04
    Organic Cation Transporter 2 Non-Inhibitor
    Half-Life of Drug Half-Life < 3hs
    Toxicity AMES Mutagenesis Safe
    Avian Safe
    Bee Toxic
    Bioconcentration Factor 0.98
    Biodegradation Safe
    Carcinogenesis Safe
    Crustacean Toxic
    Liver Injury I Safe
    Eye Corrosion Safe
    Eye irritation Safe
    Maximum Tolerated Dose 2.01
    Liver Injury II Safe
    hERG Blockers Toxic
    Daphnia Maga 5.97
    Micronucleos Safe
    NR-AhR Safe
    NR-AR Toxic
    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 -21.34
    Rat (Acute) 2.12
    Rat (Chronic Oral) 1.81
    Fathead Minnow 3.92
    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 400.13
    Hydration Free Energy -3.93
    Log(D) at pH=7.4 6.77
    Log(P) 8.72
    Log S -6.97
    Log(Vapor Pressure) -6.88
    Melting Point 147.1
    pKa Acid 13.43
    pKa Basic 8.74