Griseusin A

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  • Identifiers

    CAS number
    59554-11-9

    Molecular formula
    C22H20O10

    SMILES
    C[C@@H]1C[C@H]([C@H]([C@@]2(O1)C3=C([C@@H]4[C@H](O2)CC(=O)O4)C(=O)C5=C(C3=O)C(=CC=C5)O)O)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.32%
    Sweet 36.62%
    Nutty 25.72%
    Vanilla 24.29%
    Caramellic 23.17%
    Burnt 23.02%
    Coumarinic 21.81%
    Spicy 21.74%
    Creamy 21.25%
    Coconut 20.5%

     

    Flavor
    Bitter 90.37%
    Bland 23.63%
    Odorless 21.42%
    Sweet-like 21.12%
    Cedarleaf 20.07%
    Lovage 19.69%
    Fenugreek 19.37%
    Parsley 19.31%
    Seedy 19.12%
    Cotton candy 19.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    5.02 (weak acid)

    Molecular weight
    444.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1205°C

    Flash point

    • 236.74 ˚C est.

  • Synonyms

    • Griseusin A
    • 59554-11-9
    • [(3'R,4'R,6'R,11R,15R,17R)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
    • ((3'R,4'R,6'R,11R,15R,17R)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro(12,16-dioxatetracyclo(8.7.0.03,8.011,15)heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane)-4'-yl) acetate
    • RefChem:144464
    • orb3024342
    • CHEBI:218545
    • HY-N14683
    • 59554-11-9

  • Applications

    Griseusin A (CAS 59554-11-9) is primarily of interest in pharmaceutical research as a natural product with reported antimicrobial and cytotoxic activities in preclinical studies; in medicinal chemistry it serves as a scaffold for synthetic modification to develop anthracycline-like analogs; in chemical biology it is used as a tool compound to study DNA intercalation and inhibition of topoisomerase enzymes; it is evaluated in early-stage antimicrobial and anticancer screening programs, and researchers may employ it as a starting point for the synthesis of related derivatives within the natural product family.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.43
    methanol 29.74
    isopropanol 3.17
    water 0.38
    ethyl acetate 19.71
    n-propanol 5.65
    acetone 43.47
    n-butanol 3.93
    acetonitrile 29.31
    DMF 192.06
    toluene 1.22
    isobutanol 2.65
    1,4-dioxane 43.27
    methyl acetate 35.3
    THF 64.89
    2-butanone 25.16
    n-pentanol 3.15
    sec-butanol 2.35
    n-hexane 0.05
    ethylene glycol 12.26
    NMP 248.69
    cyclohexane 0.1
    DMSO 235.52
    n-butyl acetate 10.18
    n-octanol 1.84
    chloroform 15.69
    n-propyl acetate 15.9
    acetic acid 125.99
    dichloromethane 22.76
    cyclohexanone 43.5
    propylene glycol 6.92
    isopropyl acetate 7.38
    DMAc 217.04
    2-ethoxyethanol 38.71
    isopentanol 2.65
    n-heptane 0.04
    ethyl formate 29.76
    1,2-dichloroethane 14.32
    n-hexanol 1.33
    2-methoxyethanol 82.18
    isobutyl acetate 6.04
    tetrachloromethane 1.11
    n-pentyl acetate 6.23
    transcutol 30.85
    n-heptanol 1.72
    ethylbenzene 0.79
    MIBK 6.01
    2-propoxyethanol 37.23
    tert-butanol 2.11
    MTBE 1.22
    2-butoxyethanol 18.02
    propionic acid 27.36
    o-xylene 0.92
    formic acid 120.95
    diethyl ether 3.69
    m-xylene 0.72
    p-xylene 1.23
    chlorobenzene 3.16
    dimethyl carbonate 41.48
    n-octane 0.03
    formamide 151.71
    cyclopentanone 77.69
    2-pentanone 13.8
    anisole 5.39
    cyclopentyl methyl ether 7.74
    gamma-butyrolactone 148.51
    1-methoxy-2-propanol 34.86
    pyridine 31.56
    3-pentanone 11.48
    furfural 106.93
    n-dodecane 0.06
    diethylene glycol 50.79
    diisopropyl ether 0.47
    tert-amyl alcohol 1.92
    acetylacetone 34.05
    n-hexadecane 0.07
    acetophenone 13.84
    methyl propionate 30.38
    isopentyl acetate 7.21
    trichloroethylene 39.96
    n-nonanol 2.01
    cyclohexanol 3.37
    benzyl alcohol 8.71
    2-ethylhexanol 1.14
    isooctanol 1.4
    dipropyl ether 2.54
    1,2-dichlorobenzene 3.98
    ethyl lactate 18.91
    propylene carbonate 51.14
    n-methylformamide 108.62
    2-pentanol 1.28
    n-pentane 0.04
    1-propoxy-2-propanol 16.31
    1-methoxy-2-propyl acetate 20.38
    2-(2-methoxypropoxy) propanol 18.48
    mesitylene 0.43
    ε-caprolactone 49.15
    p-cymene 0.63
    epichlorohydrin 97.0
    1,1,1-trichloroethane 5.27
    2-aminoethanol 13.35
    morpholine-4-carbaldehyde 183.86
    sulfolane 186.72
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 15.62
    n-hexyl acetate 6.94
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 20.75
    sec-butyl acetate 6.03
    tert-butyl acetate 5.29
    decalin 0.09
    glycerin 34.13
    diglyme 45.59
    acrylic acid 47.98
    isopropyl myristate 2.66
    n-butyric acid 24.3
    acetyl acetate 20.27
    di(2-ethylhexyl) phthalate 6.5
    ethyl propionate 14.15
    nitromethane 296.96
    1,2-diethoxyethane 8.26
    benzonitrile 11.71
    trioctyl phosphate 4.12
    1-bromopropane 2.54
    gamma-valerolactone 183.88
    n-decanol 1.45
    triethyl phosphate 7.71
    4-methyl-2-pentanol 0.84
    propionitrile 14.36
    vinylene carbonate 62.3
    1,1,2-trichlorotrifluoroethane 95.63
    DMS 16.66
    cumene 0.53
    2-octanol 0.94
    2-hexanone 11.19
    octyl acetate 4.75
    limonene 0.76
    1,2-dimethoxyethane 61.28
    ethyl orthosilicate 5.2
    tributyl phosphate 5.26
    diacetone alcohol 15.01
    N,N-dimethylaniline 3.71
    acrylonitrile 36.01
    aniline 5.05
    1,3-propanediol 19.55
    bromobenzene 2.31
    dibromomethane 7.64
    1,1,2,2-tetrachloroethane 21.99
    2-methyl-cyclohexyl acetate 7.98
    tetrabutyl urea 9.33
    diisobutyl methanol 0.71
    2-phenylethanol 6.73
    styrene 1.09
    dioctyl adipate 7.95
    dimethyl sulfate 80.16
    ethyl butyrate 9.84
    methyl lactate 41.26
    butyl lactate 9.54
    diethyl carbonate 9.22
    propanediol butyl ether 12.7
    triethyl orthoformate 7.87
    p-tert-butyltoluene 0.45
    methyl 4-tert-butylbenzoate 11.65
    morpholine 50.62
    tert-butylamine 0.52
    n-dodecanol 1.03
    dimethoxymethane 68.98
    ethylene carbonate 48.29
    cyrene 43.98
    2-ethoxyethyl acetate 15.18
    2-ethylhexyl acetate 5.46
    1,2,4-trichlorobenzene 7.02
    4-methylpyridine 19.87
    dibutyl ether 1.84
    2,6-dimethyl-4-heptanol 0.71
    DEF 37.36
    dimethyl isosorbide 36.91
    tetrachloroethylene 13.56
    eugenol 14.99
    triacetin 16.87
    span 80 13.02
    1,4-butanediol 9.16
    1,1-dichloroethane 5.75
    2-methyl-1-pentanol 2.36
    methyl formate 101.37
    2-methyl-1-butanol 2.65
    n-decane 0.09
    butyronitrile 9.02
    3,7-dimethyl-1-octanol 1.41
    1-chlorooctane 0.56
    1-chlorotetradecane 0.28
    n-nonane 0.06
    undecane 0.07
    tert-butylcyclohexane 0.04
    cyclooctane 0.04
    cyclopentanol 6.68
    tetrahydropyran 10.74
    tert-amyl methyl ether 1.5
    2,5,8-trioxanonane 34.96
    1-hexene 0.34
    2-isopropoxyethanol 18.0
    2,2,2-trifluoroethanol 63.4
    methyl butyrate 21.8

    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