NP-MRD: Showing NP-Card for (-)-Spinoside A (NP0073747)

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Record Information

Version

2.0

Created at

2022-04-28 18:58:20 UTC

Updated at

2022-04-28 18:58:20 UTC

NP-MRD ID

NP0073747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Spinoside A

Description

(2S,3R,4S,5R)-5-(acetyloxy)-2-{[(1R,2S,10R,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,7-dien-13-yl]oxy}-4-hydroxyoxan-3-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (-)-Spinoside A is found in Desfontainia spinosa and Euodia meliaefolia . Based on a literature review very few articles have been published on (2S,3R,4S,5R)-5-(acetyloxy)-2-{[(1R,2S,10R,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,7-dien-13-yl]oxy}-4-hydroxyoxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220582D          

 51 55  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7109   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0462    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    3.3676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5056    2.8358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3604    2.0237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9911    1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    2.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    3.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    4.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  1  0  0  0
 14 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  1  0  0  0
 31 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 12 43  1  6  0  0  0
 11 44  1  1  0  0  0
  8 45  1  1  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
  1 47  1  0  0  0  0
 47 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
    7.3705   -4.5239   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403   -3.6390   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -3.2120   -2.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0808   -3.2483   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -2.3943   -0.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6465   -1.1720    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.2891    1.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -0.8241    1.6034 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6628   -0.7908    0.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -0.1745    0.9688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3597   -1.1966    1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.7472    0.1443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0460   -1.2453   -1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -1.2754    0.1857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4078   -1.7660   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -1.6038   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -1.1683   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.7787    0.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9423   -1.9647    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580   -2.3681    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130   -3.4440    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208   -1.7134   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711   -1.6718   -0.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568   -1.0658   -1.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6027    0.3849   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0327   -0.3753    0.8230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0358   -0.4027    2.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4394    0.7703    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.8214    2.0195   -0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2553    2.9487    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2946    4.6328   -2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8621    6.3371   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    6.7803   -3.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -2.2748    2.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0443   -2.1511    2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -2.3960    4.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182   -2.2860    5.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -2.7318    4.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0603   -3.7353    0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2378   -3.9464   -2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8518    4.7253   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8188   -4.0344    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -3.3869   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
 18 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  6
  8 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 50  1  0
 50 51  1  0
 50  5  1  0
 33 10  1  0
 31 12  1  0
 27 14  1  0
 24 17  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  6
  6 56  1  0
  6 57  1  0
  8 58  1  1
 10 59  1  1
 11 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  1
 15 66  1  0
 15 67  1  0
 16 68  1  0
 18 69  1  1
 19 70  1  0
 21 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  6
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 39 93  1  0
 40 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 45102  1  1
 48103  1  0
 48104  1  0
 48105  1  0
 50106  1  1
 51107  1  0
M  END


  Mrv1652304282220582D          

 51 55  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7109   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.7434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0462    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    3.3676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5056    2.8358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3604    2.0237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9911    1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    2.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    3.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    4.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  1  0  0  0
 14 27  1  6  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  1  0  0  0
 31 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 12 43  1  6  0  0  0
 11 44  1  1  0  0  0
  8 45  1  1  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
  1 47  1  0  0  0  0
 47 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
  1 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@H](OC(C)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26-,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1

> <INCHI_KEY>
UODJOGKPOAZZHT-HIQAQFGRSA-N

> <FORMULA>
C39H56O12

> <MOLECULAR_WEIGHT>
716.865

> <EXACT_MASS>
716.377177243

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.52826759608647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6S)-5-(acetyloxy)-6-{[(1R,2S,10R,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-dien-13-yl]oxy}-4-hydroxyoxan-3-yl acetate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4512247963333307

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63873307291096

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.151196206255824

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8062198814270563

> <JCHEM_POLAR_SURFACE_AREA>
186.12

> <JCHEM_REFRACTIVITY>
187.52090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6S)-5-(acetyloxy)-6-{[(1R,2S,10R,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-dien-13-yl]oxy}-4-hydroxyoxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.194  -2.425   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.033  -2.696   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.438  -3.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.963  -3.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.489  -3.280   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.174  -5.016   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.753  -1.965   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.762  -0.535   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.776   3.254   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.953   4.247   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.682   5.763   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.234   6.286   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.944   5.293   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.673   3.777   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.850   2.785   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.298   3.308   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.570   4.824   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.476   2.315   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.392   5.817   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.038   7.802   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.486   8.325   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.757   9.841   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.663   7.333   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
CONECT    1    2   47   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    3    9   45                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15   44                                             
CONECT   12   11    7   13   43                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17   18   26                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   16                                                            
CONECT   27   14   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32                                                            
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   12                                                            
CONECT   44   11                                                            
CONECT   45    8                                                            
CONECT   46    4   47   49   50                                             
CONECT   47   46    1   48                                                  
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   46                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R)-5-(Acetyloxy)-2-{[(1R,2S,10R,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,7-dien-13-yl]oxy}-4-hydroxyoxan-3-yl acetic acid	Generator

Chemical Formula

C₃₉H₅₆O₁₂

Average Mass

716.8650 Da

Monoisotopic Mass

716.37718 Da

IUPAC Name

(3R,4S,5R,6S)-5-(acetyloxy)-6-{[(1R,2S,10R,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4-hydroxy-1,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-dien-13-yl]oxy}-4-hydroxyoxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CO[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)CC[C@]3(C)[C@H]2[C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@H](OC(C)=O)[C@H]1O

InChI Identifier

InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26-,27-,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1

InChI Key

UODJOGKPOAZZHT-HIQAQFGRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Desfontainia spinosa	Plant	KNApSAcK
Euodia meliaefolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpenoid
Cucurbitacin skeleton
25-hydroxysteroid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
14-alpha-methylsteroid
Oxosteroid
Hydroxysteroid
2-hydroxysteroid
3-oxosteroid
3-oxo-delta-1-steroid
Delta-1-steroid
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Acyloin
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Alpha-hydroxy ketone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Enol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.58	ALOGPS
logP	3.45	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	187.52 m³·mol⁻¹	ChemAxon
Polarizability	77.53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

163015218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Spinoside A (NP0073747)

MOL for NP0073747 ((-)-Spinoside A)

3D MOL for NP0073747 ((-)-Spinoside A)

3D SDF for NP0073747 ((-)-Spinoside A)

3D-SDF for NP0073747 ((-)-Spinoside A)

PDB for NP0073747 ((-)-Spinoside A)

3D PDB for NP0073747 ((-)-Spinoside A)

SMILES for NP0073747 ((-)-Spinoside A)

INCHI for NP0073747 ((-)-Spinoside A)

Structure for NP0073747 ((-)-Spinoside A)

3D Structure for NP0073747 ((-)-Spinoside A)