Proscillaridin

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  • Identifiers

    CAS number
    466-06-8

    Molecular formula
    C30H42O8

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Woody 39.56%
    Odorless 39.43%
    Spicy 34.63%
    Sweet 25.57%
    Balsamic 25.51%
    Amber 22.36%
    Dry 20.47%
    Vanilla 20.13%
    Animal 19.24%
    Powdery 18.73%

     

    Flavor
    Bitter 69.96%
    Fatty 29.45%
    Cedarleaf 22.91%
    Sweet-like 22.88%
    Beet 21.14%
    Metallic 20.98%
    Soil 20.96%
    Naphthalic 20.88%
    Patchouli 20.77%
    Alkaline 20.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    5.63 (weak acid)

    Molecular weight
    530.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    591°C

    Flash point

    • 263.24 ˚C est.

  • Synonyms

    • proscillaridin
    • Proscillaridin A
    • 466-06-8
    • Talusin
    • Proscilaridina
    • Proscillaridina
    • Proscillaridine
    • Proscillaridinum
    • Tradenal
    • KC6BL281EN
    • DTXSID5023532
    • NSC-7521
    • DTXCID003532
    • A-32686
    • Desglucotransvaaline
    • 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
    • ((6-Deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxybufa-4,20,22-trienolide
    • Bufa-4,20,22-trienolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, (3beta)-
    • 5-((3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)pyran-2-one
    • Scillarenin Rhamnoside
    • Rhamnoside, Scillarenin
    • RefChem:869879
    • C01AB01
    • 207-370-4
    • 3-O-(alpha-L-rhamnopyranosyl)-3beta,14beta-dihydroxybufa-4,20,22-trienolide
    • Cardiovite
    • Procardin
    • Scillacrist
    • Cardion
    • Carmazon
    • Coratol
    • Proscillan
    • Prostosin
    • Protasin
    • Solestril
    • Stellarid
    • Talucard
    • Urgilan
    • Simeon
    • Herzo
    • Purosin-TC
    • Bufa-4,20,22-trienolide,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-14-hydroxy-, (3b)-
    • MFCD00214065
    • Proscilardyna
    • Proslladin
    • Sandoscill
    • Caradrine
    • Procilan
    • Proszin
    • Wirnesin
    • Herzo proscillan
    • Desgluco-transvaalin
    • Scillarenin-rhamnose
    • Transvaalin, degluco-
    • PSC-801
    • Scillarenin 3beta-rhamnoside
    • Scilla didier
    • Talusin (TN)
    • Proscilardyna [Polish]
    • Proscillaridina [DCIT]
    • Scillarenin 3b-rhamnoside
    • UNII-KC6BL281EN
    • Proscillaridin (JAN/USAN/INN)
    • Proscilaridina [INN-Spanish]
    • Proscillaridine [INN-French]
    • Proscillaridinum [INN-Latin]
    • Scillarenin 3-beta-rhamnoside
    • Scillarenin-rhamnose [German]
    • NCGC00016447-01
    • CAS-466-06-8
    • NSC 7521
    • EINECS 207-370-4
    • Proscillaridin [USAN:INN:BAN:JAN]
    • Scillarenin, 3alpha-L-rhamnopyranoside
    • Scillarenin, 3-alpha-L-rhamnopyranoside
    • C12816
    • Rhamnopyranoside, scillarenin-3, alpha-L-
    • PROSCILLARIDIN [MI]
    • PROSCILLARIDIN [INN]
    • PROSCILLARIDIN [JAN]
    • Proscillaridin A (Standard)
    • PROSCILLARIDIN [USAN]
    • SCHEMBL123759
    • PROSCILLARIDIN [MART.]
    • CHEMBL600325
    • orb2943137
    • PROSCILLARIDIN [WHO-DD]
    • CHEBI:32065
    • HY-N2331R
    • 14-Hydroxy-3-beta-(rhamnosyloxy)bufa-4,20,22-trienolide
    • 14-Hydroxy-3beta-(rhamnosyloxy)bufa-4,20,22-trienolide
    • ((6-Deoxy-.alpha.-L-mannopyranosyl)oxy)-14-hydroxybufa-4,20,22-trienolide
    • BDBM430636
    • HMS3715E13
    • 3-beta,14-beta-Dihydroxybufa-4,20,22-trienolide 3-rhamnoside
    • BUFA-4,20,22-TRIENOLIDE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.)-
    • HY-N2331
    • Tox21_110442
    • 3-beta-Rhamnosido-14-beta-hydroxy-delta(sup 4,20,22)-bufatrienolide
    • Proscillaridin A - Bio-X trade mark
    • AKOS030622919
    • Tox21_110442_1
    • CCG-220986
    • DB13307
    • EBC-618502
    • MP45299
    • 3-beta-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxybufa-4,20,22-trienolide
    • 3beta-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide
    • Bufa-4,20,22-trienolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, (3-beta)-
    • Bufa-4,20,22-trienolide, 3-beta-((6-deoxy-alpha-L-mannosyl)oxy)-14-hydroxy-
    • NCGC00344555-01
    • 5-[(1R,3aS,3bR,7S,9aR,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2H-pyran-2-one
    • BP300151
    • CS-0021123
    • D01379
    • G12494
    • Q7250550
    • 3-(6-Deoxy-a-L-mannopyranosyloxyl)-14-hydroxybufa-4,20,22-trienolide
    • (3beta)-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide
    • 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
    • 466-06-8

  • Applications

    Proscillaridin (CAS 466-06-8) is a potent cardiac glycoside used primarily in pharmaceutical research and medicinal chemistry as a Na+/K+-ATPase inhibitor probe and as a scaffold for structure-activity studies, with applications in biochemical enzyme inhibition assays, analytical chemistry as a reference material or analytical standard, and in toxicology and safety evaluation work; it may also serve as an intermediate for the synthesis of related digitalis-type glycosides. Clinical use is historical and its deployment is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.85
    methanol 5.53
    isopropanol 0.31
    water 0.02
    ethyl acetate 0.42
    n-propanol 0.54
    acetone 1.48
    n-butanol 0.41
    acetonitrile 0.32
    DMF 6.99
    toluene 0.45
    isobutanol 0.25
    1,4-dioxane 4.24
    methyl acetate 0.51
    THF 7.28
    2-butanone 0.84
    n-pentanol 0.32
    sec-butanol 0.17
    n-hexane 0.01
    ethylene glycol 0.84
    NMP 5.31
    cyclohexane 0.03
    DMSO 8.16
    n-butyl acetate 0.25
    n-octanol 0.46
    chloroform 1.68
    n-propyl acetate 0.25
    acetic acid 4.14
    dichloromethane 1.35
    cyclohexanone 1.96
    propylene glycol 0.66
    isopropyl acetate 0.41
    DMAc 8.41
    2-ethoxyethanol 3.43
    isopentanol 0.32
    n-heptane 0.02
    ethyl formate 0.58
    1,2-dichloroethane 0.63
    n-hexanol 0.32
    2-methoxyethanol 7.78
    isobutyl acetate 0.2
    tetrachloromethane 0.22
    n-pentyl acetate 0.93
    transcutol 10.07
    n-heptanol 0.65
    ethylbenzene 0.17
    MIBK 0.62
    2-propoxyethanol 4.53
    tert-butanol 0.25
    MTBE 0.25
    2-butoxyethanol 4.19
    propionic acid 0.64
    o-xylene 0.28
    formic acid 4.67
    diethyl ether 0.37
    m-xylene 0.34
    p-xylene 0.18
    chlorobenzene 0.36
    dimethyl carbonate 1.15
    n-octane 0.01
    formamide 4.18
    cyclopentanone 3.36
    2-pentanone 0.78
    anisole 0.69
    cyclopentyl methyl ether 1.01
    gamma-butyrolactone 2.84
    1-methoxy-2-propanol 3.7
    pyridine 2.31
    3-pentanone 0.58
    furfural 4.23
    n-dodecane 0.01
    diethylene glycol 4.61
    diisopropyl ether 0.1
    tert-amyl alcohol 0.18
    acetylacetone 2.09
    n-hexadecane 0.01
    acetophenone 0.89
    methyl propionate 0.67
    isopentyl acetate 0.33
    trichloroethylene 2.08
    n-nonanol 0.56
    cyclohexanol 0.31
    benzyl alcohol 1.06
    2-ethylhexanol 0.19
    isooctanol 0.48
    dipropyl ether 0.34
    1,2-dichlorobenzene 0.38
    ethyl lactate 0.53
    propylene carbonate 0.87
    n-methylformamide 3.14
    2-pentanol 0.16
    n-pentane 0.02
    1-propoxy-2-propanol 1.99
    1-methoxy-2-propyl acetate 1.32
    2-(2-methoxypropoxy) propanol 2.79
    mesitylene 0.19
    ε-caprolactone 1.45
    p-cymene 0.14
    epichlorohydrin 3.71
    1,1,1-trichloroethane 0.32
    2-aminoethanol 1.44
    morpholine-4-carbaldehyde 9.99
    sulfolane 6.38
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.87
    n-hexyl acetate 1.0
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.85
    sec-butyl acetate 0.19
    tert-butyl acetate 0.56
    decalin 0.02
    glycerin 2.89
    diglyme 9.5
    acrylic acid 1.36
    isopropyl myristate 0.27
    n-butyric acid 0.88
    acetyl acetate 0.65
    di(2-ethylhexyl) phthalate 0.65
    ethyl propionate 0.27
    nitromethane 5.2
    1,2-diethoxyethane 1.21
    benzonitrile 0.52
    trioctyl phosphate 0.4
    1-bromopropane 0.17
    gamma-valerolactone 11.84
    n-decanol 0.29
    triethyl phosphate 0.25
    4-methyl-2-pentanol 0.16
    propionitrile 0.27
    vinylene carbonate 1.31
    1,1,2-trichlorotrifluoroethane 7.35
    DMS 0.83
    cumene 0.12
    2-octanol 0.27
    2-hexanone 0.45
    octyl acetate 0.45
    limonene 0.15
    1,2-dimethoxyethane 4.36
    ethyl orthosilicate 0.29
    tributyl phosphate 0.28
    diacetone alcohol 1.47
    N,N-dimethylaniline 0.6
    acrylonitrile 0.62
    aniline 0.72
    1,3-propanediol 2.03
    bromobenzene 0.31
    dibromomethane 0.55
    1,1,2,2-tetrachloroethane 1.57
    2-methyl-cyclohexyl acetate 0.4
    tetrabutyl urea 0.55
    diisobutyl methanol 0.14
    2-phenylethanol 1.07
    styrene 0.18
    dioctyl adipate 0.6
    dimethyl sulfate 2.38
    ethyl butyrate 0.26
    methyl lactate 1.53
    butyl lactate 1.17
    diethyl carbonate 0.16
    propanediol butyl ether 3.5
    triethyl orthoformate 0.41
    p-tert-butyltoluene 0.15
    methyl 4-tert-butylbenzoate 2.03
    morpholine 3.95
    tert-butylamine 0.08
    n-dodecanol 0.15
    dimethoxymethane 6.33
    ethylene carbonate 0.87
    cyrene 3.47
    2-ethoxyethyl acetate 2.4
    2-ethylhexyl acetate 0.23
    1,2,4-trichlorobenzene 0.62
    4-methylpyridine 1.18
    dibutyl ether 0.26
    2,6-dimethyl-4-heptanol 0.14
    DEF 1.3
    dimethyl isosorbide 3.89
    tetrachloroethylene 1.49
    eugenol 2.46
    triacetin 1.71
    span 80 2.39
    1,4-butanediol 0.7
    1,1-dichloroethane 0.3
    2-methyl-1-pentanol 0.24
    methyl formate 2.46
    2-methyl-1-butanol 0.24
    n-decane 0.03
    butyronitrile 0.24
    3,7-dimethyl-1-octanol 0.3
    1-chlorooctane 0.13
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.43
    tetrahydropyran 0.99
    tert-amyl methyl ether 0.22
    2,5,8-trioxanonane 5.82
    1-hexene 0.04
    2-isopropoxyethanol 1.57
    2,2,2-trifluoroethanol 1.45
    methyl butyrate 0.37

    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