Erinacine A

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  • Identifiers

    CAS number
    156101-08-5

    Molecular formula
    C25H36O6

    SMILES
    CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C=O

    Safety labels

  • Odor profile

    Fragrance
    Woody 47.17%
    Spicy 37.67%
    Odorless 33.34%
    Dry 25.45%
    Amber 25.21%
    Warm 21.54%
    Sandalwood 19.22%
    Balsamic 18.94%
    Cedar 18.87%
    Animal 18.58%

     

    Flavor
    Bitter 79.69%
    Cedarleaf 22.49%
    Herbal 21.18%
    Lovage 20.87%
    Parsley 20.06%
    Sweet-like 20.05%
    Ripe apricot 20.01%
    Leaves 19.86%
    Outdoor 19.54%
    Red fruit 19.5%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.23 (weak acid)

    Molecular weight
    432.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    784°C

    Flash point

    • 196.33 ˚C est.

  • Synonyms

    • Erinacine A
    • 156101-08-5
    • (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
    • DTXSID401047673
    • (3aR,5aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,7-hexahydrocyclohepta(e)indene-8-carbaldehyde
    • RefChem:137606
    • DTXCID801529293
    • (+)-Erinacin A
    • Erinacin A
    • (3aR,5aR,6S)-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]indene-8-carbaldehyde
    • 9L2H75S9XN
    • orb2281215
    • CHEMBL3797576
    • SCHEMBL21003843
    • CHEBI:175499
    • Cyclohept[e]indene-8-carboxaldehyde, 2,3,3a,4,5,5a,6,7-octahydro-3a,5a-dimethyl-1-(1-methylethyl)-6-(beta-D-xylopyranosyloxy)-, (3aR,5aR,6S)-
    • DA-59432
    • HY-111954
    • CS-0094438
    • (3aR,5aR,6S)-1-isopropyl-3a,5a-dimethyl-6-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indene-8-carbaldehyde
    • (3aR,5aR,6S)-2,3,3a,4,5,5a,6,7-Octahydro-3a,5a-dimethyl-1-(1-methylethyl)-6-(beta-D-xylopyranosyloxy)cyclohept[e]indene-8-carboxaldehyde
    • (3aR,5aR,6S)-2,3,3a,4,5,5a,6,7-Octahydro-3a,5a-dimethyl-1-(1-methylethyl)-6-(ss-D-xylopyranosyloxy)cyclohept[e]indene-8-carboxaldehyde; [3aR-(3aa,5ass,6a)]-2,3,3a,4,5,5a,6,7-Octahydro-3a,5a-dimethyl-1-(1-methylethyl)-6-(ss-D-xylopyranosyloxy)cyclohept[e]indene-8-carboxaldehyde; Erinacin A; Erinacine A
    • 156101-08-5

  • Applications

    Erinacine A (CAS 156101-08-5) is a bioactive fungal diterpene isolated from Hericium erinaceus. In practical terms, it is mainly of interest for pharmaceutical and medicinal-chemistry research as a lead compound and chemical probe for neurotrophic activity, without being an approved therapeutic. It is commonly evaluated in natural product chemistry and structure-activity studies to understand structure-activity relationships and to guide derivatization or library development of related diterpenes. In academic and industrial R&D, it may be used to study biosynthesis, to generate analytical reference data (e.g., for HPLC/LC-MS methods), and as a scaffold for semi-synthetic diversification. Potential applications include exploratory work in nutraceutical research or functional ingredients, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.39
    methanol 29.76
    isopropanol 5.4
    water 0.3
    ethyl acetate 6.85
    n-propanol 8.69
    acetone 17.94
    n-butanol 5.88
    acetonitrile 4.78
    DMF 33.82
    toluene 4.53
    isobutanol 4.93
    1,4-dioxane 21.26
    methyl acetate 6.69
    THF 34.16
    2-butanone 10.31
    n-pentanol 6.94
    sec-butanol 2.84
    n-hexane 0.18
    ethylene glycol 5.3
    NMP 27.49
    cyclohexane 0.32
    DMSO 53.97
    n-butyl acetate 6.27
    n-octanol 5.48
    chloroform 17.54
    n-propyl acetate 6.55
    acetic acid 34.16
    dichloromethane 11.73
    cyclohexanone 20.03
    propylene glycol 6.15
    isopropyl acetate 6.7
    DMAc 43.13
    2-ethoxyethanol 30.72
    isopentanol 5.13
    n-heptane 0.26
    ethyl formate 7.06
    1,2-dichloroethane 6.67
    n-hexanol 6.81
    2-methoxyethanol 37.87
    isobutyl acetate 6.03
    tetrachloromethane 2.58
    n-pentyl acetate 12.49
    transcutol 53.2
    n-heptanol 9.23
    ethylbenzene 2.88
    MIBK 7.91
    2-propoxyethanol 35.51
    tert-butanol 4.87
    MTBE 2.74
    2-butoxyethanol 31.25
    propionic acid 9.79
    o-xylene 3.36
    formic acid 21.54
    diethyl ether 4.03
    m-xylene 3.89
    p-xylene 3.67
    chlorobenzene 5.7
    dimethyl carbonate 12.02
    n-octane 0.21
    formamide 23.0
    cyclopentanone 26.12
    2-pentanone 9.64
    anisole 8.29
    cyclopentyl methyl ether 8.84
    gamma-butyrolactone 26.66
    1-methoxy-2-propanol 26.85
    pyridine 17.27
    3-pentanone 6.91
    furfural 29.61
    n-dodecane 0.14
    diethylene glycol 32.12
    diisopropyl ether 1.36
    tert-amyl alcohol 3.2
    acetylacetone 19.3
    n-hexadecane 0.17
    acetophenone 13.57
    methyl propionate 9.17
    isopentyl acetate 7.93
    trichloroethylene 21.03
    n-nonanol 6.25
    cyclohexanol 4.31
    benzyl alcohol 13.79
    2-ethylhexanol 3.62
    isooctanol 7.14
    dipropyl ether 3.39
    1,2-dichlorobenzene 6.0
    ethyl lactate 10.57
    propylene carbonate 13.66
    n-methylformamide 18.64
    2-pentanol 2.72
    n-pentane 0.18
    1-propoxy-2-propanol 19.77
    1-methoxy-2-propyl acetate 18.25
    2-(2-methoxypropoxy) propanol 19.75
    mesitylene 2.23
    ε-caprolactone 17.46
    p-cymene 2.45
    epichlorohydrin 28.75
    1,1,1-trichloroethane 5.63
    2-aminoethanol 11.49
    morpholine-4-carbaldehyde 44.0
    sulfolane 39.44
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 7.6
    n-hexyl acetate 11.62
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 30.14
    sec-butyl acetate 4.6
    tert-butyl acetate 7.77
    decalin 0.32
    glycerin 16.11
    diglyme 43.66
    acrylic acid 13.84
    isopropyl myristate 3.87
    n-butyric acid 12.76
    acetyl acetate 10.03
    di(2-ethylhexyl) phthalate 8.9
    ethyl propionate 5.22
    nitromethane 31.1
    1,2-diethoxyethane 11.12
    benzonitrile 9.32
    trioctyl phosphate 6.18
    1-bromopropane 2.21
    gamma-valerolactone 50.77
    n-decanol 3.71
    triethyl phosphate 5.13
    4-methyl-2-pentanol 2.88
    propionitrile 4.54
    vinylene carbonate 16.93
    1,1,2-trichlorotrifluoroethane 39.75
    DMS 11.67
    cumene 2.24
    2-octanol 4.06
    2-hexanone 7.91
    octyl acetate 6.22
    limonene 2.46
    1,2-dimethoxyethane 26.9
    ethyl orthosilicate 4.87
    tributyl phosphate 5.23
    diacetone alcohol 15.03
    N,N-dimethylaniline 7.27
    acrylonitrile 8.07
    aniline 8.26
    1,3-propanediol 16.39
    bromobenzene 4.8
    dibromomethane 6.15
    1,1,2,2-tetrachloroethane 14.92
    2-methyl-cyclohexyl acetate 8.36
    tetrabutyl urea 7.7
    diisobutyl methanol 2.25
    2-phenylethanol 15.07
    styrene 3.16
    dioctyl adipate 8.15
    dimethyl sulfate 20.7
    ethyl butyrate 5.28
    methyl lactate 15.23
    butyl lactate 16.26
    diethyl carbonate 4.38
    propanediol butyl ether 25.29
    triethyl orthoformate 5.98
    p-tert-butyltoluene 2.31
    methyl 4-tert-butylbenzoate 19.49
    morpholine 22.73
    tert-butylamine 1.73
    n-dodecanol 2.18
    dimethoxymethane 32.04
    ethylene carbonate 13.15
    cyrene 30.8
    2-ethoxyethyl acetate 21.84
    2-ethylhexyl acetate 5.64
    1,2,4-trichlorobenzene 8.89
    4-methylpyridine 12.58
    dibutyl ether 2.66
    2,6-dimethyl-4-heptanol 2.25
    DEF 12.1
    dimethyl isosorbide 31.9
    tetrachloroethylene 12.91
    eugenol 22.08
    triacetin 19.37
    span 80 18.86
    1,4-butanediol 9.16
    1,1-dichloroethane 4.61
    2-methyl-1-pentanol 5.31
    methyl formate 15.38
    2-methyl-1-butanol 4.24
    n-decane 0.34
    butyronitrile 3.96
    3,7-dimethyl-1-octanol 4.23
    1-chlorooctane 1.68
    1-chlorotetradecane 0.55
    n-nonane 0.28
    undecane 0.21
    tert-butylcyclohexane 0.27
    cyclooctane 0.19
    cyclopentanol 5.16
    tetrahydropyran 8.27
    tert-amyl methyl ether 2.46
    2,5,8-trioxanonane 29.27
    1-hexene 0.88
    2-isopropoxyethanol 19.0
    2,2,2-trifluoroethanol 14.1
    methyl butyrate 7.01

    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