Daidzein 7-O-glucuronide

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  • Identifiers

    CAS number
    38482-80-3

    Molecular formula
    C21H18O10

    SMILES
    C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O

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  • Odor profile

    Fragrance
    Odorless 66.91%
    Phenolic 31.72%
    Vanilla 30.83%
    Sweet 29.57%
    Bitter 24.99%
    Burnt 21.6%
    Savory 21.44%
    Balsamic 21.24%
    Milky 21.08%
    Spicy 19.78%

     

    Flavor
    Bitter 88.35%
    Odorless 34.26%
    Bland 29.51%
    Sweet-like 23.71%
    Cedarleaf 19.97%
    Lovage 19.65%
    Very mild 19.55%
    Parsley 19.06%
    Nitrile 19.03%
    Ethyl benzoate 18.56%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    5.86 (weak acid)

    Molecular weight
    430.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1836°C

    Flash point

    • 293.58 ˚C est.

  • Synonyms

    • Daidzein 7-O-glucuronide
    • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
    • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)oxane-2-carboxylic acid
    • RefChem:1082950
    • daidzein-7-o-glucuronide
    • 38482-80-3
    • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
    • (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
    • orb1682856
    • Formononetin-7 -O-Glucuronide
    • SCHEMBL13279869
    • daidzein-7-O-beta-D-glucuronide
    • Biochanin B-7-O-b-D-glucuronide
    • CHEBI:166642
    • DTXSID001347192
    • Formononetin-?-D-glucuronide sodium
    • HY-N8841
    • AKOS027447497
    • MF16377
    • CS-0149155
    • 7-Hydroxy-4'-methoxyisoflavone-7-O-b-D-glucuronide
    • Q27459098
    • 3-(4-Methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl b-D-glucuronic acid
    • (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
    • D75
    • 38482-80-3

  • Applications

    Daidzein 7-O-glucuronide (CAS 38482-80-3) is primarily used in analytical and biochemical research related to glucuronidated isoflavones; it serves as an analytical reference standard for LC-MS/LC-UV methods to quantify isoflavone glucuronides and as a model substrate in metabolism and bioavailability studies in vitro and in animal/human contexts; in nutritional science it is used as an analyte to monitor glucuronide excretion following soy-containing diet; and it is employed as a model substrate for in vitro glucuronidation by UDP-glucuronosyltransferases and for method development in pharmaceutical and food research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.1
    methanol 2.01
    isopropanol 2.58
    water 0.1
    ethyl acetate 0.1
    n-propanol 4.15
    acetone 1.85
    n-butanol 1.41
    acetonitrile 0.1
    DMF 23.17
    toluene 0.05
    isobutanol 0.98
    1,4-dioxane 3.78
    methyl acetate 0.27
    THF 15.46
    2-butanone 1.5
    n-pentanol 0.56
    sec-butanol 1.99
    n-hexane 0.01
    ethylene glycol 13.96
    NMP 11.28
    cyclohexane 0.01
    DMSO 94.15
    n-butyl acetate 0.04
    n-octanol 0.34
    chloroform 0.0
    n-propyl acetate 0.06
    acetic acid 4.15
    dichloromethane 0.01
    cyclohexanone 1.3
    propylene glycol 13.05
    isopropyl acetate 0.08
    DMAc 25.74
    2-ethoxyethanol 15.38
    isopentanol 0.56
    n-heptane 0.01
    ethyl formate 0.2
    1,2-dichloroethane 0.02
    n-hexanol 0.18
    2-methoxyethanol 51.67
    isobutyl acetate 0.02
    tetrachloromethane 0.0
    n-pentyl acetate 0.13
    transcutol 11.88
    n-heptanol 0.39
    ethylbenzene 0.02
    MIBK 0.19
    2-propoxyethanol 4.74
    tert-butanol 1.17
    MTBE 0.2
    2-butoxyethanol 3.2
    propionic acid 1.27
    o-xylene 0.04
    formic acid 10.95
    diethyl ether 0.23
    m-xylene 0.03
    p-xylene 0.02
    chlorobenzene 0.01
    dimethyl carbonate 0.35
    n-octane 0.01
    formamide 15.24
    cyclopentanone 4.01
    2-pentanone 0.57
    anisole 0.08
    cyclopentyl methyl ether 0.65
    gamma-butyrolactone 2.58
    1-methoxy-2-propanol 23.11
    pyridine 0.84
    3-pentanone 0.3
    furfural 1.73
    n-dodecane 0.01
    diethylene glycol 9.79
    diisopropyl ether 0.03
    tert-amyl alcohol 0.99
    acetylacetone 0.75
    n-hexadecane 0.01
    acetophenone 0.12
    methyl propionate 0.36
    isopentyl acetate 0.05
    trichloroethylene 0.02
    n-nonanol 0.4
    cyclohexanol 0.73
    benzyl alcohol 0.31
    2-ethylhexanol 0.08
    isooctanol 0.23
    dipropyl ether 0.21
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.38
    propylene carbonate 0.21
    n-methylformamide 6.84
    2-pentanol 0.52
    n-pentane 0.01
    1-propoxy-2-propanol 2.32
    1-methoxy-2-propyl acetate 0.32
    2-(2-methoxypropoxy) propanol 2.45
    mesitylene 0.02
    ε-caprolactone 0.87
    p-cymene 0.02
    epichlorohydrin 1.64
    1,1,1-trichloroethane 0.0
    2-aminoethanol 17.83
    morpholine-4-carbaldehyde 15.37
    sulfolane 9.23
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.48
    n-hexyl acetate 0.19
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.99
    sec-butyl acetate 0.04
    tert-butyl acetate 0.13
    decalin 0.0
    glycerin 37.34
    diglyme 8.19
    acrylic acid 1.73
    isopropyl myristate 0.08
    n-butyric acid 0.66
    acetyl acetate 0.05
    di(2-ethylhexyl) phthalate 0.12
    ethyl propionate 0.07
    nitromethane 3.43
    1,2-diethoxyethane 0.63
    benzonitrile 0.04
    trioctyl phosphate 0.12
    1-bromopropane 0.02
    gamma-valerolactone 14.02
    n-decanol 0.27
    triethyl phosphate 0.06
    4-methyl-2-pentanol 0.14
    propionitrile 0.11
    vinylene carbonate 0.16
    1,1,2-trichlorotrifluoroethane 3.46
    DMS 0.12
    cumene 0.01
    2-octanol 0.21
    2-hexanone 0.22
    octyl acetate 0.15
    limonene 0.03
    1,2-dimethoxyethane 8.15
    ethyl orthosilicate 0.07
    tributyl phosphate 0.08
    diacetone alcohol 1.85
    N,N-dimethylaniline 0.1
    acrylonitrile 0.21
    aniline 0.23
    1,3-propanediol 17.64
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.03
    2-methyl-cyclohexyl acetate 0.06
    tetrabutyl urea 0.31
    diisobutyl methanol 0.06
    2-phenylethanol 0.15
    styrene 0.01
    dioctyl adipate 0.17
    dimethyl sulfate 0.93
    ethyl butyrate 0.06
    methyl lactate 2.13
    butyl lactate 0.45
    diethyl carbonate 0.03
    propanediol butyl ether 3.83
    triethyl orthoformate 0.12
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.45
    morpholine 12.54
    tert-butylamine 0.16
    n-dodecanol 0.16
    dimethoxymethane 7.72
    ethylene carbonate 0.12
    cyrene 2.82
    2-ethoxyethyl acetate 0.34
    2-ethylhexyl acetate 0.03
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.26
    dibutyl ether 0.18
    2,6-dimethyl-4-heptanol 0.06
    DEF 1.26
    dimethyl isosorbide 2.02
    tetrachloroethylene 0.03
    eugenol 0.64
    triacetin 0.35
    span 80 1.8
    1,4-butanediol 4.03
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.25
    methyl formate 2.41
    2-methyl-1-butanol 0.72
    n-decane 0.01
    butyronitrile 0.09
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.04
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 2.09
    tetrahydropyran 1.21
    tert-amyl methyl ether 0.25
    2,5,8-trioxanonane 5.73
    1-hexene 0.02
    2-isopropoxyethanol 3.34
    2,2,2-trifluoroethanol 1.13
    methyl butyrate 0.13

    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