NP-MRD: Showing NP-Card for [(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate (NP0317789)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 17:52:17 UTC

Updated at

2022-09-11 17:52:17 UTC

NP-MRD ID

NP0317789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate

Description

2-Methoxy-4-[(2S)-tetrahydro-3beta-(acetoxymethyl)-4beta-(4-acetoxy-3-methoxybenzyl)furan-2alpha-yl]phenyl 2-O,3-O,4-O,6-O-tetraacetyl-beta-D-glucopyranoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. [(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate is found in Arum italicum. Based on a literature review very few articles have been published on 2-Methoxy-4-[(2S)-tetrahydro-3beta-(acetoxymethyl)-4beta-(4-acetoxy-3-methoxybenzyl)furan-2alpha-yl]phenyl 2-O,3-O,4-O,6-O-tetraacetyl-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219522D          

 55 58  0  0  1  0            999 V2000
    0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6486   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -6.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -7.2296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9473   -7.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -8.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7913   -8.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -7.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -7.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -6.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -8.7369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7611   -9.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -9.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -8.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051  -10.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -8.6507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4021   -9.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226   -9.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075   -9.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -8.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -7.8970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0732   -7.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -6.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2293   -6.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -4.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100   -4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -3.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 11 42  1  0  0  0  0
 10 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
    9.7370   -0.0721   -2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -0.2252   -1.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5324   -0.7028   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364   -1.0162   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -1.4855   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -1.8888   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -0.8817   -1.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0714   -1.7380   -2.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -2.3398   -1.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -1.5194   -0.5538 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0652   -1.2258   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.8260   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161   -0.5415   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -0.6677    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.4023    1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.0270    0.5968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4045    1.1358    1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268    1.7477    0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9644    2.8373    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0010    3.5847    0.8767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743    4.3240   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0321    5.0964   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954    4.3719   -0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693    0.7995    0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5027    1.4322   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8056    1.5413   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856    2.1957   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1052    1.0856    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9860   -0.4544   -0.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9576   -1.3620   -0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0587   -1.6664   -2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -2.6224   -2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2564   -1.1011   -2.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856   -1.0025    0.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5570   -2.2891    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7280   -3.3466    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -4.6849    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -3.1664    2.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367   -1.0720    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.1887    3.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -1.5983    4.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.3348    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -0.2790   -0.9678 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6746    0.5685    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783    1.6666   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    2.6682    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    3.7789   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    2.6378    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.6140    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -1.2940    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -0.8253    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -0.4951    1.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    0.8037    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    1.2278    2.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9503    1.6621    1.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545    0.5252   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6474    0.4726   -2.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -1.0876   -3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770   -0.8953   -2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589   -2.4771   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -2.6628   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.1430   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.0944   -3.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -2.5035   -3.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -2.0362    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -0.7223   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -0.2371   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.2623   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302    2.2370   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1505    3.4542    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990    2.2895    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8170    6.1851   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2321    4.8595   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9274    4.8425   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712    0.4557    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4059    2.9282   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4889    2.6616   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6462    1.4066   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832   -0.0603   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0085   -2.6176   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5963   -3.6178   -2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3136   -2.2993   -3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -0.9793    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -4.6815    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -5.4331    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -4.9791   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.8607    3.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -1.5319    5.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -2.5721    3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -1.6492    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    0.3824   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    0.0389    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    1.0141    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    4.7869   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    3.6453   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581    3.7260   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281   -1.9867    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442   -1.4000    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9247    1.3389    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8260    2.2315    3.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2412    0.5210    3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 14 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
  5 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51  3  1  0
 43  7  1  0
 42 11  1  0
 34 16  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  6
  8 63  1  0
  8 64  1  0
 10 65  1  1
 43 91  1  6
 44 92  1  0
 44 93  1  0
 47 94  1  0
 47 95  1  0
 47 96  1  0
 12 66  1  0
 13 67  1  0
 16 68  1  6
 18 69  1  6
 19 70  1  0
 19 71  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 24 75  1  1
 27 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  6
 32 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  1
 37 84  1  0
 37 85  1  0
 37 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 49 97  1  0
 50 98  1  0
 54 99  1  0
 54100  1  0
 54101  1  0
M  END


  Mrv1652309112219522D          

 55 58  0  0  1  0            999 V2000
    0.1067   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.8062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6486   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1034   -6.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -7.2296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9473   -7.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -8.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7913   -8.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -7.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -7.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -6.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -8.7369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7611   -9.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -9.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -8.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051  -10.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9172   -8.6507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4021   -9.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226   -9.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7075   -9.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5581   -8.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -7.8970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0732   -7.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4088   -7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -6.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2293   -6.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -5.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745   -4.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100   -4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -3.0215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2032   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -1.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1594   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7725   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3309   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 11 42  1  0  0  0  0
 10 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  5 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0317789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C[C@H]2CO[C@@H]([C@H]2COC(C)=O)C2=CC=C(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C(OC)=C2)=CC=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O17/c1-19(39)47-17-28-27(13-25-9-11-29(50-21(3)41)31(14-25)45-7)16-49-34(28)26-10-12-30(32(15-26)46-8)54-38-37(53-24(6)44)36(52-23(5)43)35(51-22(4)42)33(55-38)18-48-20(2)40/h9-12,14-15,27-28,33-38H,13,16-18H2,1-8H3/t27-,28-,33+,34+,35+,36-,37+,38+/m0/s1

> <INCHI_KEY>
XIPFDPVFJRXXEM-SKDYSQMKSA-N

> <FORMULA>
C38H46O17

> <MOLECULAR_WEIGHT>
774.769

> <EXACT_MASS>
774.273500021

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
79.90774538306565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate

> <JCHEM_LOGP>
2.1536955693333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.853407434758535

> <JCHEM_POLAR_SURFACE_AREA>
203.95

> <JCHEM_REFRACTIVITY>
184.247

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.199  -4.735   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.199  -3.195   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.468  -3.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.136  -4.735   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.890  -5.640   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.366  -7.105   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.906  -7.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.811  -8.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.184  -9.758   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.090 -11.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.621 -10.842   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.526 -12.088   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.900 -13.495   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.368 -13.656   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.742 -15.063   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.210 -15.224   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.305 -13.978   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.774 -14.139   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.868 -12.893   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.147 -15.546   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.647 -16.309   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.021 -17.716   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.489 -17.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.584 -16.631   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.863 -19.284   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.179 -16.148   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.084 -17.394   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -11.615 -17.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.521 -18.479   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.242 -15.826   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.805 -14.741   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.337 -14.580   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -11.963 -13.173   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.058 -11.927   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -13.495 -13.012   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.247  -9.436   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.779  -9.275   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.405  -7.868   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.342  -8.190   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.381  -5.640   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.846  -5.164   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.166  -3.658   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -9.631  -3.182   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.775  -4.213   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.951  -1.676   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.134  -0.885   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.199  -0.115   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.533  -0.885   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.867  -0.115   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.533  -2.425   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   16   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   14   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   11                                                       
CONECT   43   10    7   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    5   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-Methoxy-4-[(2S)-tetrahydro-3b-(acetoxymethyl)-4b-(4-acetoxy-3-methoxybenzyl)furan-2a-yl]phenyl 2-O,3-O,4-O,6-O-tetraacetyl-b-D-glucopyranoside	Generator
2-Methoxy-4-[(2S)-tetrahydro-3β-(acetoxymethyl)-4β-(4-acetoxy-3-methoxybenzyl)furan-2α-yl]phenyl 2-O,3-O,4-O,6-O-tetraacetyl-β-D-glucopyranoside	Generator

Chemical Formula

C₃₈H₄₆O₁₇

Average Mass

774.7690 Da

Monoisotopic Mass

774.27350 Da

IUPAC Name

[(2S,3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate

Traditional Name

[(2S,3R,4R)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@H]2CO[C@@H]([C@H]2COC(C)=O)C2=CC=C(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C(OC)=C2)=CC=C1OC(C)=O

InChI Identifier

InChI=1S/C38H46O17/c1-19(39)47-17-28-27(13-25-9-11-29(50-21(3)41)31(14-25)45-7)16-49-34(28)26-10-12-30(32(15-26)46-8)54-38-37(53-24(6)44)36(52-23(5)43)35(51-22(4)42)33(55-38)18-48-20(2)40/h9-12,14-15,27-28,33-38H,13,16-18H2,1-8H3/t27-,28-,33+,34+,35+,36-,37+,38+/m0/s1

InChI Key

XIPFDPVFJRXXEM-SKDYSQMKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arum italicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Hexacarboxylic acid or derivatives
Tetrahydrofuran lignan
7,9p-epoxylignan
Furanoid lignan
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Phenol ester
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Tetrahydrofuran
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.15	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	203.95 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	184.25 m³·mol⁻¹	ChemAxon
Polarizability	79.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101089029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate (NP0317789)

MOL for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

3D MOL for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

3D SDF for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

3D-SDF for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

PDB for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

3D PDB for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

SMILES for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

INCHI for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

Structure for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)

3D Structure for NP0317789 ([(2s,3r,4r)-4-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-(3-methoxy-4-{[(2s,3r,4s,5r,6r)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}phenyl)oxolan-3-yl]methyl acetate)