Herboxidiene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    142861-00-5

    Molecular formula
    C25H42O6

    SMILES
    C[C@H]1CC[C@@H](O[C@@H]1/C(=C/C=C/[C@@H](C)C[C@@]2([C@H](O2)[C@H](C)[C@H]([C@@H](C)O)OC)C)/C)CC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 38.24%
    Odorless 31.55%
    Floral 25.99%
    Sandalwood 24.38%
    Mint 22.13%
    Amber 21.4%
    Milky 21.21%
    Dry 20.37%
    Sweet 19.64%
    Fresh 19.38%

     

    Flavor
    Bitter 32.14%
    Mild 22.28%
    Tropical 21.8%
    Herbal 20.86%
    Odorless 20.72%
    Cedarleaf 19.89%
    Ocimene 19.48%
    Mouldy 19.45%
    Yeasty 19.4%
    Clary 19.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    6.27 (neutral)

    Molecular weight
    438.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    499°C

    Flash point

    • 188.17 ˚C est.

  • Synonyms

    • Herboxidiene
    • 142861-00-5
    • QSB7EM5EUD
    • GEX1A compound
    • 2-[(2R,5S,6S)-6-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl]-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
    • TAN 1609
    • TAN-1609
    • GEX 1A
    • TAN1609
    • DTXSID101037297
    • 2H-Pyran-2-acetic acid, tetrahydro-6-(6-(3-(3-hydroxy-2-methoxy-1-methylbutyl)-2-methyloxiranyl)-1,5-dimethyl-1,3-hexadienyl)-5-methyl-
    • 2-((2R,5S,6S)-6-((2E,4E,6S)-7-((2R,3R)-3-((2R,3R,4R)-4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl)-6-methylhepta-2,4-dien-2-yl)-5-methyloxan-2-yl)acetic acid
    • RefChem:922862
    • DTXCID301521351
    • 2-((5R,6R)-6-((2E,4E)-7-(3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl)-6-methylhepta-2,4-dien-2-yl)-5-methyloxan-2-yl)acetic acid
    • (+)-Herboxidiene
    • C25H42O6
    • UNII-QSB7EM5EUD
    • SCHEMBL729509
    • orb1693475
    • CHEMBL4212104
    • AKOS040755443
    • NCGC00488492-01
    • DA-53952
    • HY-19828
    • CS-0016896
    • 2-[(2R,5S,6S)-6-[(1E,3E,5S)-6-[(2R,3R)-3-[(1R,2R,3R)-3-hydroxy-2-methoxy-1-methyl-butyl]-2-methyl-oxiran-2-yl]-1,5-dimethyl-hexa-1,3-dienyl]-5-methyl-tetrahydropyran-2-yl]acetic acid
    • 5,6-ANHYDRO-6-C-((2S,3E,5E)-6-((2S,3S,6R)-6-(CARBOXYMETHYL)TETRAHYDRO-3-METHYL-2H-PYRAN-2-YL)-2-METHYL-3,5-HEPTADIEN-1-YL)-1,4,7-TRIDEOXY-4-METHYL-3-O-METHYL-L-GLYCERO-L-GLUCO-HEPTITOL
    • L-GLYCERO-L-GLUCO-HEPTITOL, 5,6-ANHYDRO-6-C-((2S,3E,5E)-6-((2S,3S,6R)-6-(CARBOXYMETHYL)TETRAHYDRO-3-METHYL-2H-PYRAN-2-YL)-2-METHYL-3,5-HEPTADIENYL)-1,4,7-TRIDEOXY-4-METHYL-3-O-METHYL-
    • 142861-00-5

  • Applications

    Herboxidiene (CAS 142861-00-5) is primarily used as a research tool and lead compound in RNA splicing modulation. It serves in pharmaceutical and biotech research as a potent inhibitor of the SF3B1 component of the spliceosome, enabling target validation and mechanism-of-action studies in cancer and related diseases. It is commonly evaluated in chemical biology and molecular biology assays to study pre-mRNA splicing and gene expression effects. In preclinical drug discovery, it is explored as a lead for splicing-modulating therapies, with SAR studies guiding analogue design. As a natural product, it is used as a reference compound and in SAR-oriented synthesis work to understand structure-activity relationships.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 57.33
    methanol 68.15
    isopropanol 16.0
    water 0.1
    ethyl acetate 21.92
    n-propanol 44.72
    acetone 27.67
    n-butanol 34.07
    acetonitrile 10.54
    DMF 43.24
    toluene 10.26
    isobutanol 23.63
    1,4-dioxane 45.96
    methyl acetate 18.8
    THF 130.39
    2-butanone 34.3
    n-pentanol 36.29
    sec-butanol 20.32
    n-hexane 1.02
    ethylene glycol 4.42
    NMP 89.45
    cyclohexane 1.39
    DMSO 70.44
    n-butyl acetate 17.92
    n-octanol 13.96
    chloroform 72.71
    n-propyl acetate 21.73
    acetic acid 70.44
    dichloromethane 64.93
    cyclohexanone 56.97
    propylene glycol 11.94
    isopropyl acetate 17.21
    DMAc 111.18
    2-ethoxyethanol 79.63
    isopentanol 24.47
    n-heptane 0.77
    ethyl formate 18.59
    1,2-dichloroethane 32.58
    n-hexanol 26.9
    2-methoxyethanol 77.24
    isobutyl acetate 18.13
    tetrachloromethane 7.23
    n-pentyl acetate 22.09
    transcutol 143.8
    n-heptanol 18.14
    ethylbenzene 6.4
    MIBK 21.85
    2-propoxyethanol 87.27
    tert-butanol 13.73
    MTBE 15.43
    2-butoxyethanol 57.56
    propionic acid 26.78
    o-xylene 6.8
    formic acid 31.15
    diethyl ether 19.69
    m-xylene 7.3
    p-xylene 6.99
    chlorobenzene 13.66
    dimethyl carbonate 11.87
    n-octane 0.33
    formamide 31.0
    cyclopentanone 65.28
    2-pentanone 28.86
    anisole 20.83
    cyclopentyl methyl ether 31.94
    gamma-butyrolactone 62.9
    1-methoxy-2-propanol 55.94
    pyridine 39.17
    3-pentanone 21.96
    furfural 55.07
    n-dodecane 0.29
    diethylene glycol 49.39
    diisopropyl ether 4.18
    tert-amyl alcohol 17.76
    acetylacetone 30.56
    n-hexadecane 0.33
    acetophenone 26.52
    methyl propionate 22.64
    isopentyl acetate 21.54
    trichloroethylene 66.32
    n-nonanol 14.4
    cyclohexanol 20.31
    benzyl alcohol 27.23
    2-ethylhexanol 13.68
    isooctanol 15.02
    dipropyl ether 10.96
    1,2-dichlorobenzene 14.36
    ethyl lactate 20.08
    propylene carbonate 31.43
    n-methylformamide 27.74
    2-pentanol 12.93
    n-pentane 0.9
    1-propoxy-2-propanol 44.05
    1-methoxy-2-propyl acetate 33.35
    2-(2-methoxypropoxy) propanol 46.55
    mesitylene 3.86
    ε-caprolactone 59.01
    p-cymene 4.59
    epichlorohydrin 96.16
    1,1,1-trichloroethane 19.01
    2-aminoethanol 23.03
    morpholine-4-carbaldehyde 77.06
    sulfolane 85.16
    2,2,4-trimethylpentane 0.88
    2-methyltetrahydrofuran 54.75
    n-hexyl acetate 28.85
    isooctane 0.49
    2-(2-butoxyethoxy)ethanol 65.04
    sec-butyl acetate 15.61
    tert-butyl acetate 19.88
    decalin 1.26
    glycerin 21.04
    diglyme 100.46
    acrylic acid 24.2
    isopropyl myristate 8.04
    n-butyric acid 44.02
    acetyl acetate 16.48
    di(2-ethylhexyl) phthalate 17.67
    ethyl propionate 18.4
    nitromethane 53.56
    1,2-diethoxyethane 26.37
    benzonitrile 16.36
    trioctyl phosphate 10.37
    1-bromopropane 17.83
    gamma-valerolactone 107.39
    n-decanol 8.59
    triethyl phosphate 12.56
    4-methyl-2-pentanol 9.98
    propionitrile 12.48
    vinylene carbonate 29.61
    1,1,2-trichlorotrifluoroethane 81.39
    DMS 15.13
    cumene 5.2
    2-octanol 8.05
    2-hexanone 27.66
    octyl acetate 13.5
    limonene 6.66
    1,2-dimethoxyethane 70.34
    ethyl orthosilicate 13.16
    tributyl phosphate 10.49
    diacetone alcohol 32.91
    N,N-dimethylaniline 16.03
    acrylonitrile 14.25
    aniline 16.87
    1,3-propanediol 34.73
    bromobenzene 12.37
    dibromomethane 36.84
    1,1,2,2-tetrachloroethane 52.65
    2-methyl-cyclohexyl acetate 23.25
    tetrabutyl urea 14.7
    diisobutyl methanol 5.49
    2-phenylethanol 28.27
    styrene 6.66
    dioctyl adipate 17.79
    dimethyl sulfate 23.49
    ethyl butyrate 17.36
    methyl lactate 21.59
    butyl lactate 25.28
    diethyl carbonate 11.44
    propanediol butyl ether 43.78
    triethyl orthoformate 16.74
    p-tert-butyltoluene 3.98
    methyl 4-tert-butylbenzoate 30.99
    morpholine 73.78
    tert-butylamine 6.29
    n-dodecanol 5.15
    dimethoxymethane 47.95
    ethylene carbonate 24.8
    cyrene 59.73
    2-ethoxyethyl acetate 37.72
    2-ethylhexyl acetate 17.34
    1,2,4-trichlorobenzene 20.32
    4-methylpyridine 30.67
    dibutyl ether 8.29
    2,6-dimethyl-4-heptanol 5.49
    DEF 35.59
    dimethyl isosorbide 65.72
    tetrachloroethylene 33.58
    eugenol 36.07
    triacetin 33.83
    span 80 39.08
    1,4-butanediol 19.9
    1,1-dichloroethane 21.92
    2-methyl-1-pentanol 29.15
    methyl formate 17.21
    2-methyl-1-butanol 27.31
    n-decane 0.64
    butyronitrile 15.63
    3,7-dimethyl-1-octanol 11.94
    1-chlorooctane 4.75
    1-chlorotetradecane 1.34
    n-nonane 0.53
    undecane 0.4
    tert-butylcyclohexane 0.97
    cyclooctane 0.58
    cyclopentanol 25.13
    tetrahydropyran 41.85
    tert-amyl methyl ether 15.37
    2,5,8-trioxanonane 65.23
    1-hexene 4.85
    2-isopropoxyethanol 53.16
    2,2,2-trifluoroethanol 20.69
    methyl butyrate 25.61

    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