Artonin B

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  • Identifiers

    CAS number
    124693-70-5

    Molecular formula
    C30H30O7

    SMILES
    CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C=CC(O2)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 42.3%
    Spicy 40.99%
    Woody 36.9%
    Fruity 29.04%
    Dry 28.87%
    Odorless 27.92%
    Smoky 23.86%
    Burnt 23.78%
    Sweet 21.2%
    Medicinal 20.42%

     

    Flavor
    Bitter 91.31%
    Cedarleaf 20.18%
    Bland 19.39%
    Parsley 19.29%
    Lovage 19.17%
    Odorless 18.89%
    Sweet-like 18.04%
    Heather 18.02%
    Ripe apricot 18.02%
    Red fruit 17.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.7

    pKa est.
    9.63 (weak base)

    Molecular weight
    502.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2639°C

    Melting point expt.

    • 219 - 222 °C

    Flash point

    • 280.94 ˚C est.

  • Synonyms

    • Artonin B
    • 124693-70-5
    • 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
    • 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one
    • 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one
    • 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-10-prop-1-en-2-yl-2,20-dioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
    • RefChem:114361
    • CHEMBL462877
    • SCHEMBL21065402
    • SCHEMBL30045673
    • CHEBI:175846
    • DTXSID201384605
    • 136657-54-0
    • 7H,11H-Benzo[h]pyrano[3,2-b]xanthen-7-one, 5,6-dihydro-1,3,4,8-tetrahydroxy-11,11-dimethyl-13-(3-methyl-2-buten-1-yl)-5-(1-methylethenyl)-
    • 124693-70-5

  • Applications

    Artonin B (CAS 124693-70-5) is a natural product that is primarily evaluated as a synthetic intermediate and a scaffold for medicinal chemistry. In practice, it is often used in research as a starting point for the preparation of more complex flavonoid-like compounds. It has been investigated for potential biological activities, including antimicrobial effects and cytotoxicity, which underpins its interest as a pharmacological lead in early-stage drug discovery. In industrial contexts, it is sometimes explored for use in cosmetics and personal care as a functional ingredient due to its antioxidant properties, and in agrochemical research as a candidate for development of bioactive crop-protection agents. It also appears in studies for analytical chemistry as a reference compound in structure-activity investigations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.0
    methanol 9.62
    isopropanol 5.93
    water 0.01
    ethyl acetate 13.15
    n-propanol 8.78
    acetone 25.41
    n-butanol 6.19
    acetonitrile 7.51
    DMF 84.18
    toluene 4.43
    isobutanol 5.77
    1,4-dioxane 29.78
    methyl acetate 19.11
    THF 91.15
    2-butanone 26.84
    n-pentanol 6.24
    sec-butanol 6.0
    n-hexane 0.16
    ethylene glycol 5.06
    NMP 123.75
    cyclohexane 0.22
    DMSO 87.41
    n-butyl acetate 11.91
    n-octanol 3.91
    chloroform 33.67
    n-propyl acetate 13.11
    acetic acid 41.97
    dichloromethane 23.87
    cyclohexanone 38.43
    propylene glycol 10.32
    isopropyl acetate 10.08
    DMAc 105.14
    2-ethoxyethanol 23.91
    isopentanol 5.28
    n-heptane 0.18
    ethyl formate 11.97
    1,2-dichloroethane 16.14
    n-hexanol 4.8
    2-methoxyethanol 40.06
    isobutyl acetate 9.45
    tetrachloromethane 2.05
    n-pentyl acetate 12.44
    transcutol 50.4
    n-heptanol 4.42
    ethylbenzene 2.29
    MIBK 9.94
    2-propoxyethanol 36.17
    tert-butanol 6.86
    MTBE 4.73
    2-butoxyethanol 21.32
    propionic acid 19.5
    o-xylene 2.65
    formic acid 13.17
    diethyl ether 5.09
    m-xylene 2.65
    p-xylene 3.52
    chlorobenzene 6.86
    dimethyl carbonate 22.59
    n-octane 0.11
    formamide 16.81
    cyclopentanone 75.54
    2-pentanone 16.77
    anisole 9.03
    cyclopentyl methyl ether 15.66
    gamma-butyrolactone 86.25
    1-methoxy-2-propanol 37.4
    pyridine 29.86
    3-pentanone 13.12
    furfural 51.74
    n-dodecane 0.15
    diethylene glycol 28.46
    diisopropyl ether 1.31
    tert-amyl alcohol 6.31
    acetylacetone 28.35
    n-hexadecane 0.18
    acetophenone 15.17
    methyl propionate 21.95
    isopentyl acetate 12.26
    trichloroethylene 51.06
    n-nonanol 4.12
    cyclohexanol 6.59
    benzyl alcohol 12.14
    2-ethylhexanol 3.33
    isooctanol 4.07
    dipropyl ether 4.92
    1,2-dichlorobenzene 6.91
    ethyl lactate 13.45
    propylene carbonate 31.51
    n-methylformamide 29.23
    2-pentanol 3.85
    n-pentane 0.14
    1-propoxy-2-propanol 25.12
    1-methoxy-2-propyl acetate 24.99
    2-(2-methoxypropoxy) propanol 22.2
    mesitylene 1.3
    ε-caprolactone 37.88
    p-cymene 1.88
    epichlorohydrin 79.42
    1,1,1-trichloroethane 13.03
    2-aminoethanol 9.28
    morpholine-4-carbaldehyde 86.94
    sulfolane 138.25
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 23.15
    n-hexyl acetate 12.43
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 29.23
    sec-butyl acetate 8.84
    tert-butyl acetate 11.95
    decalin 0.22
    glycerin 22.74
    diglyme 41.02
    acrylic acid 25.17
    isopropyl myristate 5.02
    n-butyric acid 19.74
    acetyl acetate 11.98
    di(2-ethylhexyl) phthalate 8.94
    ethyl propionate 11.76
    nitromethane 63.78
    1,2-diethoxyethane 13.18
    benzonitrile 10.81
    trioctyl phosphate 6.49
    1-bromopropane 5.59
    gamma-valerolactone 122.01
    n-decanol 3.0
    triethyl phosphate 6.93
    4-methyl-2-pentanol 2.82
    propionitrile 9.13
    vinylene carbonate 29.09
    1,1,2-trichlorotrifluoroethane 76.75
    DMS 18.57
    cumene 1.61
    2-octanol 3.21
    2-hexanone 14.42
    octyl acetate 7.18
    limonene 2.17
    1,2-dimethoxyethane 36.84
    ethyl orthosilicate 6.01
    tributyl phosphate 7.18
    diacetone alcohol 25.0
    N,N-dimethylaniline 6.95
    acrylonitrile 16.13
    aniline 9.37
    1,3-propanediol 13.53
    bromobenzene 6.32
    dibromomethane 11.82
    1,1,2,2-tetrachloroethane 40.04
    2-methyl-cyclohexyl acetate 10.43
    tetrabutyl urea 11.25
    diisobutyl methanol 2.33
    2-phenylethanol 11.8
    styrene 2.82
    dioctyl adipate 10.12
    dimethyl sulfate 46.18
    ethyl butyrate 9.14
    methyl lactate 28.62
    butyl lactate 16.41
    diethyl carbonate 6.76
    propanediol butyl ether 22.78
    triethyl orthoformate 9.0
    p-tert-butyltoluene 1.85
    methyl 4-tert-butylbenzoate 17.37
    morpholine 40.88
    tert-butylamine 2.09
    n-dodecanol 2.19
    dimethoxymethane 44.57
    ethylene carbonate 21.99
    cyrene 35.59
    2-ethoxyethyl acetate 22.21
    2-ethylhexyl acetate 9.16
    1,2,4-trichlorobenzene 12.31
    4-methylpyridine 21.22
    dibutyl ether 3.63
    2,6-dimethyl-4-heptanol 2.33
    DEF 24.44
    dimethyl isosorbide 43.56
    tetrachloroethylene 18.43
    eugenol 17.79
    triacetin 20.8
    span 80 19.54
    1,4-butanediol 6.56
    1,1-dichloroethane 12.91
    2-methyl-1-pentanol 5.26
    methyl formate 25.46
    2-methyl-1-butanol 5.22
    n-decane 0.23
    butyronitrile 7.37
    3,7-dimethyl-1-octanol 3.91
    1-chlorooctane 1.48
    1-chlorotetradecane 0.71
    n-nonane 0.17
    undecane 0.18
    tert-butylcyclohexane 0.19
    cyclooctane 0.09
    cyclopentanol 12.76
    tetrahydropyran 16.01
    tert-amyl methyl ether 4.67
    2,5,8-trioxanonane 30.62
    1-hexene 1.06
    2-isopropoxyethanol 16.28
    2,2,2-trifluoroethanol 12.77
    methyl butyrate 15.77

    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