Guggulsterone

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  • Identifiers

    CAS number
    95975-55-6

    Molecular formula
    C21H28O2

    SMILES
    C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 78.95%
    Fruity 55.72%
    Cedar 41.19%
    Tobacco 36.71%
    Dry 34.48%
    Amber 33.31%
    Orris 32.73%
    Spicy 31.45%
    Fresh 29.93%
    Berry 28.1%

     

    Flavor
    Bitter 36.19%
    Minty 29.19%
    Spicy 21.71%
    Lovage 21.5%
    Basil 21.45%
    Herbal 21.03%
    Ripe apricot 20.47%
    Cedarleaf 20.14%
    Red fruit 20.01%
    Leaves 19.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    6.85 (neutral)

    Molecular weight
    312.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    495°C

    Flash point

    • 203.83 ˚C est.

  • Synonyms

    • Guggulsterone
    • 95975-55-6
    • Pregna-4,17(20)-diene-3,16-dione
    • (8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
    • Guglip
    • gugulipid
    • DTXSID80274222
    • guggulipid
    • (8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta(a)phenanthrene-3,16-dione
    • RefChem:782937
    • DTXCID60196615
    • (1R,2R,10S,11S,14E,15S)-14-(1-methoxyethylidene)-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-6-ene-5,13-dione
    • (Z)-Guggulsterone
    • Z-Guggulsterone
    • 39025-23-5
    • Guggulsterone E&Z
    • Cis-Guggulsterone
    • Guggulsterone, (Z)-
    • GUGGULSTERONE Z
    • MFCD01310757
    • 6CST3U34GN
    • DTXSID1033539
    • (Z)-Pregna-4,17(20)-diene-3,16-dione
    • Pregna-4,17(20)-diene-3,16-dione, (17Z)-
    • (1Z,3aS,3bR,9aR,9bS,11aS)-1-ethylidene-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-2,7-dione
    • Guggulsterone; Guglip; Gugulipid;
    • (17Z)-Pregna-4,17(20)-diene-3,16-dione
    • Guggulsterones Z
    • (17Z)-Guggulsterone
    • Guggulsterones E&Z
    • UNII-6CST3U34GN
    • 4,17(20)-cis-Pregnadiene-3,6-dione
    • (Z&E)-Guggulsterone
    • GUGGULSTERONE Z-FORM
    • SCHEMBL141657
    • CHEMBL410683
    • orb1307594
    • DTXCID9013539
    • BDBM21725
    • GUGGULSTERONE Z [USP-RS]
    • CHEBI:135338
    • CHEBI:229515
    • GUGGULSTERONE Z-FORM [MI]
    • Tox21_202518
    • AKOS015963432
    • (Z)-Guggulsterone, analytical standard
    • AC-6215
    • CCG-267610
    • EBC-615349
    • FG41868
    • FG76695
    • NCGC00091910-01
    • NCGC00260067-01
    • AC-28813
    • AS-79083
    • DA-53782
    • DA-68827
    • pregna-4,17Z(20)-diene-3,16-dione
    • (17Z)-pregna-4,17-diene-3,16-dione
    • CAS-39025-23-5
    • HY-107738
    • CS-0029421
    • Guggulsteronepregna-4,17-diene-3,16-dione
    • S3792
    • (Z)-Guggulsterone, >=89% (HPLC), powder
    • G60934
    • 975G556
    • BRD-K26674531-001-01-3
    • BRD-K26674531-001-02-1
    • GUGGULSTERONE Z (CONSTITUENT OF GUGGUL) [DSC]
    • Q27264514
    • Guggulsterone Z, United States Pharmacopeia (USP) Reference Standard
    • (17Z)-Pregna-4,17(20)-diene-3,16-dione, 4,17(20)-trans-Pregnadiene-3,16-dione
    • (1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,13-dione
    • rac-(8R,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,16(2H)-dione
    • 39025-23-5

  • Applications

    Guggulsterone (CAS 95975-55-6) is a plant steroid isolated from guggul resin (Commiphora mukul). In real-world use it is employed as a botanical phytochemical ingredient in dietary supplements and herbal extracts, and it is also used as a chemical reference standard for quality control in natural-product analytics. In pharmaceutical and medicinal chemistry research, guggulsterone serves as a natural-product scaffold and as an intermediate for steroid synthesis in academic and industrial projects. It is used as a research tool in receptor-binding studies, notably as a ligand for FXR signaling, to explore biochemical pathways related to metabolism. The resin-derived material provides suppliers with a source for isolation and formulation development, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.72
    methanol 19.08
    isopropanol 16.38
    water 0.15
    ethyl acetate 45.58
    n-propanol 24.83
    acetone 48.08
    n-butanol 24.85
    acetonitrile 27.02
    DMF 81.33
    toluene 176.21
    isobutanol 16.36
    1,4-dioxane 106.31
    methyl acetate 29.82
    THF 161.08
    2-butanone 41.8
    n-pentanol 8.79
    sec-butanol 8.01
    n-hexane 0.91
    ethylene glycol 4.68
    NMP 48.7
    cyclohexane 7.02
    DMSO 33.29
    n-butyl acetate 29.75
    n-octanol 3.46
    chloroform 213.77
    n-propyl acetate 21.51
    acetic acid 22.9
    dichloromethane 131.97
    cyclohexanone 94.94
    propylene glycol 4.74
    isopropyl acetate 42.74
    DMAc 61.19
    2-ethoxyethanol 22.89
    isopentanol 20.91
    n-heptane 0.79
    ethyl formate 18.13
    1,2-dichloroethane 79.01
    n-hexanol 16.25
    2-methoxyethanol 54.18
    isobutyl acetate 20.79
    tetrachloromethane 21.48
    n-pentyl acetate 19.71
    transcutol 90.88
    n-heptanol 8.3
    ethylbenzene 26.03
    MIBK 37.33
    2-propoxyethanol 60.71
    tert-butanol 15.61
    MTBE 10.29
    2-butoxyethanol 30.45
    propionic acid 17.9
    o-xylene 46.93
    formic acid 10.05
    diethyl ether 27.93
    m-xylene 68.64
    p-xylene 30.0
    chlorobenzene 86.34
    dimethyl carbonate 36.95
    n-octane 0.32
    formamide 21.3
    cyclopentanone 104.15
    2-pentanone 45.96
    anisole 50.76
    cyclopentyl methyl ether 52.89
    gamma-butyrolactone 87.63
    1-methoxy-2-propanol 49.94
    pyridine 144.66
    3-pentanone 41.77
    furfural 88.82
    n-dodecane 0.27
    diethylene glycol 42.87
    diisopropyl ether 9.65
    tert-amyl alcohol 6.42
    acetylacetone 72.95
    n-hexadecane 0.36
    acetophenone 44.68
    methyl propionate 42.67
    isopentyl acetate 35.65
    trichloroethylene 174.67
    n-nonanol 4.52
    cyclohexanol 25.27
    benzyl alcohol 36.08
    2-ethylhexanol 9.36
    isooctanol 7.66
    dipropyl ether 14.2
    1,2-dichlorobenzene 71.22
    ethyl lactate 16.37
    propylene carbonate 44.64
    n-methylformamide 35.4
    2-pentanol 10.95
    n-pentane 1.62
    1-propoxy-2-propanol 36.29
    1-methoxy-2-propyl acetate 62.87
    2-(2-methoxypropoxy) propanol 30.33
    mesitylene 30.22
    ε-caprolactone 64.37
    p-cymene 13.36
    epichlorohydrin 113.09
    1,1,1-trichloroethane 67.24
    2-aminoethanol 12.29
    morpholine-4-carbaldehyde 87.43
    sulfolane 72.67
    2,2,4-trimethylpentane 0.74
    2-methyltetrahydrofuran 41.73
    n-hexyl acetate 17.93
    isooctane 0.95
    2-(2-butoxyethoxy)ethanol 36.1
    sec-butyl acetate 20.41
    tert-butyl acetate 40.32
    decalin 2.3
    glycerin 13.17
    diglyme 79.36
    acrylic acid 18.83
    isopropyl myristate 9.8
    n-butyric acid 38.31
    acetyl acetate 45.68
    di(2-ethylhexyl) phthalate 17.46
    ethyl propionate 27.51
    nitromethane 49.84
    1,2-diethoxyethane 26.44
    benzonitrile 55.62
    trioctyl phosphate 9.28
    1-bromopropane 35.11
    gamma-valerolactone 145.9
    n-decanol 3.23
    triethyl phosphate 19.0
    4-methyl-2-pentanol 10.65
    propionitrile 42.32
    vinylene carbonate 56.98
    1,1,2-trichlorotrifluoroethane 62.42
    DMS 39.55
    cumene 13.88
    2-octanol 3.71
    2-hexanone 19.18
    octyl acetate 10.23
    limonene 12.38
    1,2-dimethoxyethane 47.59
    ethyl orthosilicate 18.02
    tributyl phosphate 10.56
    diacetone alcohol 37.91
    N,N-dimethylaniline 28.73
    acrylonitrile 59.03
    aniline 98.72
    1,3-propanediol 26.13
    bromobenzene 96.72
    dibromomethane 82.29
    1,1,2,2-tetrachloroethane 121.59
    2-methyl-cyclohexyl acetate 29.28
    tetrabutyl urea 14.97
    diisobutyl methanol 8.3
    2-phenylethanol 47.25
    styrene 32.53
    dioctyl adipate 18.76
    dimethyl sulfate 45.43
    ethyl butyrate 25.88
    methyl lactate 24.4
    butyl lactate 20.16
    diethyl carbonate 21.73
    propanediol butyl ether 15.84
    triethyl orthoformate 24.49
    p-tert-butyltoluene 12.91
    methyl 4-tert-butylbenzoate 40.6
    morpholine 98.6
    tert-butylamine 9.69
    n-dodecanol 2.39
    dimethoxymethane 90.9
    ethylene carbonate 50.1
    cyrene 38.22
    2-ethoxyethyl acetate 40.67
    2-ethylhexyl acetate 26.19
    1,2,4-trichlorobenzene 81.91
    4-methylpyridine 131.55
    dibutyl ether 5.93
    2,6-dimethyl-4-heptanol 8.3
    DEF 36.0
    dimethyl isosorbide 64.56
    tetrachloroethylene 83.65
    eugenol 42.23
    triacetin 34.46
    span 80 22.55
    1,4-butanediol 6.66
    1,1-dichloroethane 62.8
    2-methyl-1-pentanol 8.66
    methyl formate 22.63
    2-methyl-1-butanol 13.84
    n-decane 0.51
    butyronitrile 31.19
    3,7-dimethyl-1-octanol 6.02
    1-chlorooctane 2.96
    1-chlorotetradecane 1.27
    n-nonane 0.39
    undecane 0.36
    tert-butylcyclohexane 1.52
    cyclooctane 1.9
    cyclopentanol 20.49
    tetrahydropyran 83.03
    tert-amyl methyl ether 8.01
    2,5,8-trioxanonane 53.23
    1-hexene 4.41
    2-isopropoxyethanol 17.68
    2,2,2-trifluoroethanol 15.23
    methyl butyrate 27.09

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction