Celastrol

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  • Identifiers

    CAS number
    34157-83-0

    Molecular formula
    C29H38O4

    SMILES
    CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Woody 63.04%
    Dry 39.39%
    Amber 37.69%
    Musk 36.66%
    Cedar 33.38%
    Powdery 29.56%
    Spicy 27.04%
    Fruity 24.29%
    Tobacco 22.96%
    Balsamic 22.2%

     

    Flavor
    Bitter 49.73%
    Ripe apricot 22.2%
    Red fruit 21.73%
    Woody 21.39%
    Lovage 21.22%
    Cedarleaf 20.91%
    Basil 20.64%
    Camphor 20.61%
    Leaves 20.59%
    Parsley 20.33%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    6.06 (neutral)

    Molecular weight
    450.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    654°C

    Flash point

    • 265.25 ˚C est.

  • Synonyms

    • celastrol
    • 34157-83-0
    • Tripterin
    • Tripterine
    • (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid
    • (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
    • L8GG98663L
    • NSC-70931
    • DTXSID2040993
    • CHEBI:63959
    • D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, (20alpha)-
    • 3-Hydroxy-24-nor-2-oxo-1(10),3,5,7-friedelatetraen-29-oic Acid
    • RefChem:124284
    • DTXCID0020993
    • MFCD03424073
    • NSC70931
    • 34157-83-0 (castrol)
    • Celastrol (>85%)
    • 3-hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid
    • Celastrol, Celastrus scandens
    • SR-05000002679
    • MLS002701906
    • NSC 70931
    • UNII-L8GG98663L
    • Celastrol?
    • Celastrol,Tripterin
    • Celastrol (Standard)
    • Spectrum_000335
    • Pristimerin (Celastrol)
    • CELASTROL [MI]
    • Spectrum2_000150
    • Spectrum3_000233
    • Spectrum4_001966
    • Spectrum5_000805
    • SCHEMBL14954
    • BSPBio_001905
    • KBioGR_002436
    • KBioSS_000815
    • SPECTRUM201664
    • MLS006011086
    • DivK1c_000718
    • SPBio_000260
    • orb1304608
    • GTPL10386
    • KBio1_000718
    • KBio2_000815
    • KBio2_003383
    • KBio2_005951
    • KBio3_001405
    • NINDS_000718
    • BDBM205457
    • GLXC-02518
    • HMS1923A13
    • HMS3649E12
    • HMS3884G09
    • HMS6019F07
    • EX-A7823
    • CCG-39919
    • EBC-11155
    • HB4605
    • HY-13067R
    • MSK157285
    • s1290
    • Celastrol, >=98% (HPLC), solid
    • AKOS025311497
    • AC-6031
    • compound 2 [PMID: 28621943]
    • CS-0409
    • FC19885
    • GS-6082
    • IDI1_000718
    • NCGC00178913-01
    • NCGC00178913-02
    • NCGC00178913-04
    • NCGC00178913-05
    • NCGC00178913-14
    • NCGC00178913-15
    • HY-13067
    • NCI60_038570
    • SMR004702874
    • SY028490
    • C2737
    • H10498
    • 157C830
    • AK-693/21141017
    • Q5057534
    • SR-05000002679-1
    • SR-05000002679-3
    • SR-05000002679-4
    • (20alpha)-3-hydroxy-2-oxo-D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oate
    • (20alpha)-3-hydroxy-2-oxo-D:A-Friedo-24-noroleana-1(10),3,5,7-tetraen-29-oic acid
    • 24-NOR-D:A-FRIEDOOLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID, 3-HYDROXY-2-OXO-
    • 3-Hydroxy-2-oxo-24-nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oic acid
    • (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylicacid
    • (2R,4aS,6aS,12bR,14aS,14bR)-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-2-picenecarboxylic acid
    • (9b,13a,14b,20a)-3-Hydroxy-9,13-dimethyl-2-oxo-24, 25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid
    • 1,2,3,4,4a,5,6,6a, 11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b, 14a-hexamethyl-11-oxo-2-Picenecarboxylic acid
    • 2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, (2R,4aS,6aS,12bR,14aS,14bR)-
    • 2-Picenecarboxylic acid,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-
    • 24,25,26-TRINOROLEANA-1(10),3,5,7-TETRAEN-29-OIC ACID, 3-HYDROXY-9,13-DIMETHYL-2-OXO-, (9.BETA.,13.ALPHA.,14.BETA.,20.ALPHA.)-
    • 3-Hydroxy-9.beta.,13.alpha.-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid
    • 34157-83-0

  • Applications

    Celastrol (CAS 34157-83-0) is a plant-derived triterpenoid primarily used in biomedical and medicinal chemistry research as a bioactive natural product and a lead scaffold for derivative development; it is commonly evaluated in vitro for anti-inflammatory and anti-proliferative mechanisms, and researchers explore its derivatives to optimize activity. In analytical chemistry and natural products science, Celastrol serves as a reference compound for method development and structural characterization (LC-MS, NMR) of Celastrus extracts. It also functions as a tool compound in phytochemistry investigations of Celastrus species and related triterpenoids. In research settings, Celastrol may be employed as an intermediate or starting point in synthetic workflows to generate derivative libraries, subject to appropriate handling and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.07
    methanol 7.43
    isopropanol 5.31
    water 0.0
    ethyl acetate 2.88
    n-propanol 9.48
    acetone 3.04
    n-butanol 6.69
    acetonitrile 0.98
    DMF 44.55
    toluene 2.97
    isobutanol 4.74
    1,4-dioxane 15.84
    methyl acetate 2.77
    THF 18.0
    2-butanone 5.61
    n-pentanol 3.7
    sec-butanol 3.79
    n-hexane 0.1
    ethylene glycol 1.1
    NMP 16.54
    cyclohexane 0.1
    DMSO 6.1
    n-butyl acetate 3.19
    n-octanol 1.34
    chloroform 13.73
    n-propyl acetate 2.23
    acetic acid 2.6
    dichloromethane 6.63
    cyclohexanone 7.38
    propylene glycol 2.48
    isopropyl acetate 2.93
    DMAc 24.14
    2-ethoxyethanol 10.84
    isopentanol 3.74
    n-heptane 0.08
    ethyl formate 1.59
    1,2-dichloroethane 3.46
    n-hexanol 4.35
    2-methoxyethanol 22.64
    isobutyl acetate 1.86
    tetrachloromethane 1.25
    n-pentyl acetate 4.49
    transcutol 16.63
    n-heptanol 3.25
    ethylbenzene 1.46
    MIBK 3.11
    2-propoxyethanol 29.4
    tert-butanol 3.17
    MTBE 2.44
    2-butoxyethanol 14.53
    propionic acid 2.77
    o-xylene 1.59
    formic acid 1.69
    diethyl ether 3.65
    m-xylene 1.82
    p-xylene 1.43
    chlorobenzene 2.29
    dimethyl carbonate 4.35
    n-octane 0.05
    formamide 2.77
    cyclopentanone 10.15
    2-pentanone 4.49
    anisole 4.59
    cyclopentyl methyl ether 5.49
    gamma-butyrolactone 8.36
    1-methoxy-2-propanol 23.31
    pyridine 11.34
    3-pentanone 3.61
    furfural 8.63
    n-dodecane 0.02
    diethylene glycol 12.42
    diisopropyl ether 0.79
    tert-amyl alcohol 2.61
    acetylacetone 4.66
    n-hexadecane 0.03
    acetophenone 3.79
    methyl propionate 5.09
    isopentyl acetate 3.4
    trichloroethylene 10.43
    n-nonanol 1.66
    cyclohexanol 2.78
    benzyl alcohol 4.92
    2-ethylhexanol 1.61
    isooctanol 2.32
    dipropyl ether 2.45
    1,2-dichlorobenzene 2.34
    ethyl lactate 2.67
    propylene carbonate 3.23
    n-methylformamide 9.5
    2-pentanol 2.69
    n-pentane 0.11
    1-propoxy-2-propanol 15.11
    1-methoxy-2-propyl acetate 9.05
    2-(2-methoxypropoxy) propanol 7.45
    mesitylene 0.95
    ε-caprolactone 6.77
    p-cymene 0.83
    epichlorohydrin 13.99
    1,1,1-trichloroethane 2.74
    2-aminoethanol 4.78
    morpholine-4-carbaldehyde 34.27
    sulfolane 10.17
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 5.46
    n-hexyl acetate 3.95
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 10.64
    sec-butyl acetate 1.79
    tert-butyl acetate 3.42
    decalin 0.1
    glycerin 5.0
    diglyme 18.79
    acrylic acid 2.78
    isopropyl myristate 0.99
    n-butyric acid 4.64
    acetyl acetate 1.82
    di(2-ethylhexyl) phthalate 2.42
    ethyl propionate 2.35
    nitromethane 4.77
    1,2-diethoxyethane 4.6
    benzonitrile 2.35
    trioctyl phosphate 1.4
    1-bromopropane 2.0
    gamma-valerolactone 25.79
    n-decanol 0.83
    triethyl phosphate 1.74
    4-methyl-2-pentanol 1.63
    propionitrile 2.33
    vinylene carbonate 4.3
    1,1,2-trichlorotrifluoroethane 14.73
    DMS 4.65
    cumene 0.88
    2-octanol 1.37
    2-hexanone 3.03
    octyl acetate 1.53
    limonene 0.87
    1,2-dimethoxyethane 14.79
    ethyl orthosilicate 1.9
    tributyl phosphate 1.17
    diacetone alcohol 5.99
    N,N-dimethylaniline 3.73
    acrylonitrile 3.26
    aniline 4.85
    1,3-propanediol 7.78
    bromobenzene 2.11
    dibromomethane 3.86
    1,1,2,2-tetrachloroethane 9.54
    2-methyl-cyclohexyl acetate 2.6
    tetrabutyl urea 2.16
    diisobutyl methanol 0.96
    2-phenylethanol 6.52
    styrene 1.57
    dioctyl adipate 2.0
    dimethyl sulfate 6.35
    ethyl butyrate 2.18
    methyl lactate 5.8
    butyl lactate 6.02
    diethyl carbonate 1.51
    propanediol butyl ether 8.7
    triethyl orthoformate 2.72
    p-tert-butyltoluene 0.9
    methyl 4-tert-butylbenzoate 6.87
    morpholine 26.15
    tert-butylamine 1.25
    n-dodecanol 0.41
    dimethoxymethane 27.5
    ethylene carbonate 3.27
    cyrene 8.28
    2-ethoxyethyl acetate 8.69
    2-ethylhexyl acetate 2.52
    1,2,4-trichlorobenzene 3.93
    4-methylpyridine 7.37
    dibutyl ether 0.87
    2,6-dimethyl-4-heptanol 0.96
    DEF 7.73
    dimethyl isosorbide 13.13
    tetrachloroethylene 6.55
    eugenol 8.91
    triacetin 4.72
    span 80 6.45
    1,4-butanediol 2.22
    1,1-dichloroethane 2.99
    2-methyl-1-pentanol 2.32
    methyl formate 4.19
    2-methyl-1-butanol 3.8
    n-decane 0.06
    butyronitrile 2.15
    3,7-dimethyl-1-octanol 1.12
    1-chlorooctane 0.4
    1-chlorotetradecane 0.1
    n-nonane 0.05
    undecane 0.03
    tert-butylcyclohexane 0.1
    cyclooctane 0.05
    cyclopentanol 3.66
    tetrahydropyran 7.98
    tert-amyl methyl ether 2.02
    2,5,8-trioxanonane 10.09
    1-hexene 0.56
    2-isopropoxyethanol 6.2
    2,2,2-trifluoroethanol 1.28
    methyl butyrate 2.76

    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