Cerberin

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  • Identifiers

    CAS number
    25633-33-4

    Molecular formula
    C32H48O9

    SMILES
    C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 43.77%
    Woody 40.41%
    Spicy 29.61%
    Mint 27.93%
    Cooling 25.08%
    Balsamic 24.93%
    Fresh 24.61%
    Herbal 24.03%
    Sweet 22.45%
    Amber 21.53%

     

    Flavor
    Bitter 62.79%
    Fatty 36.81%
    Sweet-like 22.99%
    Cedarleaf 22.92%
    Metallic 22.05%
    Ripe apricot 21.16%
    Red fruit 20.7%
    Soil 20.67%
    Beet 20.64%
    Bland 20.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    4.18 (weak acid)

    Molecular weight
    576.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    122°C

    Flash point

    • 229.39 ˚C est.

  • Synonyms

    • Cerberin
    • 25633-33-4
    • 2'-acetylneriifolin
    • Veneniferin
    • KW5A155S64
    • [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
    • CHEBI:75049
    • DTXSID30893922
    • ((2R,3S,4R,5S,6S)-5-hydroxy-2-(((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-4-methoxy-6-methyloxan-3-yl) acetate
    • RefChem:918244
    • DTXCID301323961
    • 3-((4-0-acetyl-6-deoxy-3-0-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-(3 beta,5 beta)-card-20(22)-enolide
    • [(2S,3S,4S,5S,6R)-5-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
    • Pveneniferin
    • Acetylneriifolin
    • Card-20(22)-enolide, 3-[(2-O-acetyl-6-deoxy-3-O-methyl-.alpha.-L-glucopyranosyl)oxy]-14-hydroxy-, (3.beta.,5.beta.)-
    • Neriifolin-monoacetat
    • Pveneniferin [German]
    • Acetylneriifolin [German]
    • UNII-KW5A155S64
    • Neriifolin-monoacetat [German]
    • CARD-20(22)-ENOLIDE, 3-((2-O-ACETYL-6-DEOXY-3-O-METHYL-.ALPHA.-L-GLUCOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-
    • MONOACETYLNERIIFOLIN
    • NERIIFOLIN 2'-ACETATE
    • SCHEMBL868106
    • CHEMBL554969
    • NERIIFOLIN 2'-ACETATE [MI]
    • HY-W779529
    • 3-((2-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxycard-20(22)-endolide (3beta,5beta)-
    • CS-0856036
    • C19984
    • Q5063899
    • 3beta-o-(L-2'-o-acetyl thevetoyl)-14beta-hydroxy-5beta-card-20(22)-enolide
    • 3beta-O-(L-2'-O-acetylthevetosyl)-14beta-hydroxy-5beta-card-20(22)-enolide
    • (3beta,5beta)-3-[(2-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-card-20(22)-enolide
    • (3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
    • 3-((4-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-(3beta,5beta)-card-20(22)-enolide
    • 3beta-[(2-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide
    • 5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-beta-L-glucopyranosyl)oxy)-14-hydroxy-, 4'-acetate
    • Card-20(22)-endolide, 3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-
    • 25633-33-4

  • Applications

    Cerberin (CAS 25633-33-4) is a cardiac glycoside from Cerbera odollam, and its real-world applications are primarily in research and analytical contexts: in pharmacological research, it serves as a tool to understand the mechanism of Na+/K+-ATPase inhibition by cardiac glycosides; in analytical toxicology, cerberin is used as a reference standard and material for method development (e.g., LC-MS/GC-MS) to detect and quantify the compound in biological samples and plant extracts; it is also evaluated in toxicology and safety assessments to understand exposure risks and for training on cardiac glycosides; additionally, cerberin participates in studies of cardiac glycoside biosynthesis and structure–activity relationships to elucidate metabolite changes in toxic plants, supporting laboratory evaluation of plant toxins.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.43
    methanol 15.7
    isopropanol 3.15
    water 0.03
    ethyl acetate 12.62
    n-propanol 7.23
    acetone 20.15
    n-butanol 5.13
    acetonitrile 6.86
    DMF 51.73
    toluene 5.2
    isobutanol 3.05
    1,4-dioxane 32.82
    methyl acetate 11.41
    THF 76.06
    2-butanone 16.16
    n-pentanol 3.68
    sec-butanol 1.99
    n-hexane 0.07
    ethylene glycol 2.28
    NMP 70.97
    cyclohexane 0.19
    DMSO 54.2
    n-butyl acetate 4.07
    n-octanol 1.89
    chloroform 58.96
    n-propyl acetate 5.74
    acetic acid 44.35
    dichloromethane 40.71
    cyclohexanone 31.46
    propylene glycol 2.9
    isopropyl acetate 7.45
    DMAc 70.4
    2-ethoxyethanol 22.99
    isopentanol 2.99
    n-heptane 0.07
    ethyl formate 10.36
    1,2-dichloroethane 15.88
    n-hexanol 2.71
    2-methoxyethanol 40.97
    isobutyl acetate 3.35
    tetrachloromethane 4.43
    n-pentyl acetate 6.28
    transcutol 27.29
    n-heptanol 2.8
    ethylbenzene 1.56
    MIBK 6.32
    2-propoxyethanol 27.29
    tert-butanol 2.3
    MTBE 2.21
    2-butoxyethanol 17.01
    propionic acid 11.39
    o-xylene 2.48
    formic acid 17.91
    diethyl ether 3.96
    m-xylene 2.65
    p-xylene 2.03
    chlorobenzene 9.47
    dimethyl carbonate 14.64
    n-octane 0.04
    formamide 20.96
    cyclopentanone 54.59
    2-pentanone 14.07
    anisole 8.1
    cyclopentyl methyl ether 11.44
    gamma-butyrolactone 59.46
    1-methoxy-2-propanol 23.2
    pyridine 35.84
    3-pentanone 10.01
    furfural 49.84
    n-dodecane 0.04
    diethylene glycol 18.51
    diisopropyl ether 0.78
    tert-amyl alcohol 1.68
    acetylacetone 26.01
    n-hexadecane 0.05
    acetophenone 11.2
    methyl propionate 14.9
    isopentyl acetate 4.13
    trichloroethylene 55.91
    n-nonanol 2.24
    cyclohexanol 3.41
    benzyl alcohol 9.86
    2-ethylhexanol 1.25
    isooctanol 2.01
    dipropyl ether 2.04
    1,2-dichlorobenzene 8.8
    ethyl lactate 5.62
    propylene carbonate 21.63
    n-methylformamide 28.61
    2-pentanol 1.56
    n-pentane 0.08
    1-propoxy-2-propanol 10.82
    1-methoxy-2-propyl acetate 11.85
    2-(2-methoxypropoxy) propanol 10.63
    mesitylene 1.21
    ε-caprolactone 29.48
    p-cymene 0.88
    epichlorohydrin 67.36
    1,1,1-trichloroethane 12.1
    2-aminoethanol 6.6
    morpholine-4-carbaldehyde 71.25
    sulfolane 74.26
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 15.37
    n-hexyl acetate 7.07
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 15.87
    sec-butyl acetate 3.53
    tert-butyl acetate 6.64
    decalin 0.12
    glycerin 9.08
    diglyme 32.62
    acrylic acid 16.48
    isopropyl myristate 1.75
    n-butyric acid 21.87
    acetyl acetate 14.82
    di(2-ethylhexyl) phthalate 3.79
    ethyl propionate 5.92
    nitromethane 63.77
    1,2-diethoxyethane 5.28
    benzonitrile 8.34
    trioctyl phosphate 2.38
    1-bromopropane 3.97
    gamma-valerolactone 111.18
    n-decanol 1.2
    triethyl phosphate 3.17
    4-methyl-2-pentanol 1.21
    propionitrile 5.73
    vinylene carbonate 27.86
    1,1,2-trichlorotrifluoroethane 61.4
    DMS 7.64
    cumene 0.97
    2-octanol 1.04
    2-hexanone 6.67
    octyl acetate 3.01
    limonene 1.0
    1,2-dimethoxyethane 27.24
    ethyl orthosilicate 2.74
    tributyl phosphate 2.2
    diacetone alcohol 11.64
    N,N-dimethylaniline 4.83
    acrylonitrile 11.46
    aniline 8.92
    1,3-propanediol 13.11
    bromobenzene 8.77
    dibromomethane 17.42
    1,1,2,2-tetrachloroethane 36.3
    2-methyl-cyclohexyl acetate 4.81
    tetrabutyl urea 3.59
    diisobutyl methanol 0.69
    2-phenylethanol 8.38
    styrene 2.16
    dioctyl adipate 4.41
    dimethyl sulfate 26.29
    ethyl butyrate 4.13
    methyl lactate 13.55
    butyl lactate 6.6
    diethyl carbonate 2.91
    propanediol butyl ether 10.29
    triethyl orthoformate 3.93
    p-tert-butyltoluene 0.85
    methyl 4-tert-butylbenzoate 10.56
    morpholine 38.71
    tert-butylamine 0.7
    n-dodecanol 0.65
    dimethoxymethane 39.14
    ethylene carbonate 20.68
    cyrene 20.1
    2-ethoxyethyl acetate 12.74
    2-ethylhexyl acetate 2.99
    1,2,4-trichlorobenzene 13.16
    4-methylpyridine 21.15
    dibutyl ether 1.15
    2,6-dimethyl-4-heptanol 0.69
    DEF 17.41
    dimethyl isosorbide 20.24
    tetrachloroethylene 24.18
    eugenol 11.08
    triacetin 11.26
    span 80 9.68
    1,4-butanediol 4.38
    1,1-dichloroethane 11.39
    2-methyl-1-pentanol 2.32
    methyl formate 19.92
    2-methyl-1-butanol 2.59
    n-decane 0.09
    butyronitrile 4.92
    3,7-dimethyl-1-octanol 1.38
    1-chlorooctane 0.66
    1-chlorotetradecane 0.18
    n-nonane 0.06
    undecane 0.05
    tert-butylcyclohexane 0.08
    cyclooctane 0.09
    cyclopentanol 6.21
    tetrahydropyran 13.95
    tert-amyl methyl ether 1.87
    2,5,8-trioxanonane 19.63
    1-hexene 0.4
    2-isopropoxyethanol 10.5
    2,2,2-trifluoroethanol 16.13
    methyl butyrate 7.86

    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