Saikosaponin D

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  • Identifiers

    CAS number
    20874-52-6

    Molecular formula
    C42H68O13

    SMILES
    C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 46.68%
    Odorless 45.06%
    Spicy 33.96%
    Amber 28.31%
    Sweet 25.13%
    Cooling 24.94%
    Balsamic 24.86%
    Dry 24.54%
    Mint 24.21%
    Warm 21.72%

     

    Flavor
    Bitter 52.86%
    Fatty 33.66%
    Sweet 31.47%
    Sweet-like 25.74%
    Odorless 25.12%
    Earthy 23.37%
    Metallic 22.65%
    Cedarleaf 22.44%
    Patchouli 22.03%
    Soil 21.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    3.98 (weak acid)

    Molecular weight
    781.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    863°C

    Flash point

    • 278.23 ˚C est.

  • Synonyms

    • Saikosaponin D
    • 20874-52-6
    • beta-D-Galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-
    • UR635J3F00
    • DTXSID301317467
    • (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • (2S,3R,4S,5S,6R)-2-((2R,3R,4S,5S,6R)-3,5-dihydroxy-2-(((1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracos-15-en-10-yl)oxy)-6-methyloxan-4-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • RefChem:931151
    • DTXCID001747279
    • MFCD09028095
    • Saikosaponins
    • Saikosaponin?D
    • Saikosaponin D from Bupleurum falcatnum
    • ss-D-Galactopyranoside, (3ss,4a,16a)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-ss-D-glucopyranosyl-; Saikosaponin D (8CI); (3ss,4a,16a)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-ss-D-glucopyranosyl-ss-D-galactopyranoside
    • Saikosaponin D (Standard)
    • SCHEMBL929710
    • UNII-UR635J3F00
    • CHEMBL3613719
    • HY-N0250R
    • (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[hydroxy-(hydroxymethyl)-hexamethyl-[?]yl]oxy-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
    • HY-N0250
    • s5454
    • AKOS016034270
    • CCG-270465
    • EBC-618403
    • OS09508
    • A3405
    • CS-0008281
    • Q27291219
    • (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
    • (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-15-en-10-yl]oxy}-6-methyloxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
    • (3b,4a,16a)-13,28-Epoxy-16,23-dihydroxyoleana-11-en-3-y16-deoxy-3-O-b-D-glucopyranosyl-b-D-fucoside
    • .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.,16.ALPHA.)-13,28-EPOXY-16,23-DIHYDROXYOLEAN-11-EN-3-YL 6-DEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-
    • 16alpha,23-Dihydroxy-18alpha-13,28-epoxyolean-11-en-3beta-yl 6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-galactopyranoside
    • beta-D-Galactopyranoside, (3beta,4alpha,16alpha)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl
    • 20874-52-6

  • Applications

    Saikosaponin D (CAS 20874-52-6) is a triterpenoid saponin sourced from Bupleurum species and is primarily studied for pharmaceutical and personal care cosmetic research; it is commonly used as an analytical reference standard for plant extracts and purification workflows, and is explored as a potential precursor for semi-synthetic derivatives in natural product and analytical chemistry research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.48
    methanol 60.06
    isopropanol 2.88
    water 0.25
    ethyl acetate 6.65
    n-propanol 5.65
    acetone 17.53
    n-butanol 2.35
    acetonitrile 4.51
    DMF 82.65
    toluene 1.89
    isobutanol 2.22
    1,4-dioxane 26.45
    methyl acetate 7.38
    THF 65.28
    2-butanone 8.73
    n-pentanol 2.33
    sec-butanol 1.57
    n-hexane 0.08
    ethylene glycol 12.27
    NMP 79.33
    cyclohexane 0.16
    DMSO 125.16
    n-butyl acetate 3.32
    n-octanol 2.72
    chloroform 11.96
    n-propyl acetate 3.37
    acetic acid 81.22
    dichloromethane 10.46
    cyclohexanone 13.81
    propylene glycol 9.62
    isopropyl acetate 3.96
    DMAc 60.5
    2-ethoxyethanol 26.62
    isopentanol 1.49
    n-heptane 0.13
    ethyl formate 8.56
    1,2-dichloroethane 5.61
    n-hexanol 2.36
    2-methoxyethanol 53.53
    isobutyl acetate 2.11
    tetrachloromethane 1.71
    n-pentyl acetate 6.04
    transcutol 35.21
    n-heptanol 3.42
    ethylbenzene 0.76
    MIBK 3.66
    2-propoxyethanol 29.16
    tert-butanol 2.33
    MTBE 1.68
    2-butoxyethanol 19.3
    propionic acid 10.3
    o-xylene 1.15
    formic acid 75.94
    diethyl ether 3.02
    m-xylene 1.32
    p-xylene 0.9
    chlorobenzene 2.52
    dimethyl carbonate 14.46
    n-octane 0.09
    formamide 55.69
    cyclopentanone 33.16
    2-pentanone 6.39
    anisole 3.52
    cyclopentyl methyl ether 8.69
    gamma-butyrolactone 45.9
    1-methoxy-2-propanol 28.73
    pyridine 15.81
    3-pentanone 4.94
    furfural 43.33
    n-dodecane 0.06
    diethylene glycol 34.59
    diisopropyl ether 0.67
    tert-amyl alcohol 1.62
    acetylacetone 19.18
    n-hexadecane 0.07
    acetophenone 6.0
    methyl propionate 9.38
    isopentyl acetate 3.05
    trichloroethylene 17.51
    n-nonanol 2.73
    cyclohexanol 1.93
    benzyl alcohol 5.78
    2-ethylhexanol 1.15
    isooctanol 2.38
    dipropyl ether 2.24
    1,2-dichlorobenzene 2.51
    ethyl lactate 5.71
    propylene carbonate 15.63
    n-methylformamide 43.91
    2-pentanol 1.06
    n-pentane 0.09
    1-propoxy-2-propanol 12.32
    1-methoxy-2-propyl acetate 11.78
    2-(2-methoxypropoxy) propanol 11.86
    mesitylene 0.7
    ε-caprolactone 14.94
    p-cymene 0.76
    epichlorohydrin 39.75
    1,1,1-trichloroethane 3.29
    2-aminoethanol 17.3
    morpholine-4-carbaldehyde 87.23
    sulfolane 86.05
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 9.95
    n-hexyl acetate 6.2
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 18.59
    sec-butyl acetate 1.86
    tert-butyl acetate 4.48
    decalin 0.1
    glycerin 28.92
    diglyme 34.56
    acrylic acid 20.86
    isopropyl myristate 1.51
    n-butyric acid 10.27
    acetyl acetate 9.12
    di(2-ethylhexyl) phthalate 3.66
    ethyl propionate 3.07
    nitromethane 82.94
    1,2-diethoxyethane 6.67
    benzonitrile 3.89
    trioctyl phosphate 2.48
    1-bromopropane 1.4
    gamma-valerolactone 85.13
    n-decanol 1.54
    triethyl phosphate 2.39
    4-methyl-2-pentanol 0.85
    propionitrile 2.63
    vinylene carbonate 19.51
    1,1,2-trichlorotrifluoroethane 58.83
    DMS 6.76
    cumene 0.54
    2-octanol 1.61
    2-hexanone 3.47
    octyl acetate 2.88
    limonene 1.0
    1,2-dimethoxyethane 24.33
    ethyl orthosilicate 2.1
    tributyl phosphate 1.9
    diacetone alcohol 10.45
    N,N-dimethylaniline 2.88
    acrylonitrile 6.51
    aniline 3.6
    1,3-propanediol 14.78
    bromobenzene 2.14
    dibromomethane 4.8
    1,1,2,2-tetrachloroethane 11.02
    2-methyl-cyclohexyl acetate 3.38
    tetrabutyl urea 3.31
    diisobutyl methanol 0.69
    2-phenylethanol 5.95
    styrene 0.89
    dioctyl adipate 3.76
    dimethyl sulfate 31.46
    ethyl butyrate 2.85
    methyl lactate 18.21
    butyl lactate 7.77
    diethyl carbonate 1.98
    propanediol butyl ether 19.03
    triethyl orthoformate 3.1
    p-tert-butyltoluene 0.77
    methyl 4-tert-butylbenzoate 10.58
    morpholine 28.64
    tert-butylamine 0.65
    n-dodecanol 0.89
    dimethoxymethane 50.98
    ethylene carbonate 12.13
    cyrene 25.69
    2-ethoxyethyl acetate 14.96
    2-ethylhexyl acetate 2.22
    1,2,4-trichlorobenzene 4.24
    4-methylpyridine 7.45
    dibutyl ether 1.2
    2,6-dimethyl-4-heptanol 0.69
    DEF 11.71
    dimethyl isosorbide 24.29
    tetrachloroethylene 9.39
    eugenol 11.49
    triacetin 12.84
    span 80 12.47
    1,4-butanediol 6.59
    1,1-dichloroethane 2.99
    2-methyl-1-pentanol 1.37
    methyl formate 38.88
    2-methyl-1-butanol 1.48
    n-decane 0.14
    butyronitrile 1.92
    3,7-dimethyl-1-octanol 1.57
    1-chlorooctane 0.76
    1-chlorotetradecane 0.23
    n-nonane 0.11
    undecane 0.09
    tert-butylcyclohexane 0.07
    cyclooctane 0.09
    cyclopentanol 4.77
    tetrahydropyran 7.53
    tert-amyl methyl ether 1.62
    2,5,8-trioxanonane 21.09
    1-hexene 0.3
    2-isopropoxyethanol 11.15
    2,2,2-trifluoroethanol 28.91
    methyl butyrate 4.13

    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