NP-MRD: Showing NP-Card for Cucurbitacin B 2-O-beta-D-glucoside (NP0139765)

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Record Information

Version

2.0

Created at

2022-06-29 20:09:32 UTC

Updated at

2022-06-29 20:09:32 UTC

NP-MRD ID

NP0139765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cucurbitacin B 2-O-beta-D-glucoside

Description

Arvenin i 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. Thus, arvenin I is considered to be a sterol. Cucurbitacin B 2-O-beta-D-glucoside is found in Anagallis arvensis, Begonia heracleifolia, Bryonia cretica, Citrullus colocynthis, Cucumis melo, Helicteres angustifolia, Iberis umbellata, Luffa operculata and Nernstia mexicana. Cucurbitacin B 2-O-beta-D-glucoside was first documented in 2006 (PMID: 17077563). Based on a literature review a small amount of articles have been published on Arvenin i (PMID: 25630793) (PMID: 16644537).

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652306292222092D          

 51 55  0  0  1  0            999 V2000
   10.0819   -2.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7433   -1.7701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0235   -2.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4917   -3.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3204   -3.0315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6007   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -3.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -3.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  6  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 37 46  1  6  0  0  0
 22 47  1  6  0  0  0
 18 48  1  6  0  0  0
 17 49  1  1  0  0  0
 15 50  1  1  0  0  0
 12 51  1  1  0  0  0
M  END

     RDKit          3D

107111  0  0  0  0  0  0  0  0999 V2000
   10.2398   -3.0345    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592   -2.0045   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349   -2.3141   -1.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5919   -0.6848   -0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8369    0.3890   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545    1.6569    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8462    0.5129   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4354    0.3052   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    1.0545   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    1.0986   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    1.9446   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.2448    0.9435 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8324    0.7790    2.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764   -0.9626    0.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -0.2327    0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8663   -1.1477    1.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0492   -2.4909    1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8616    2.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -0.2578    1.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6255   -1.3631    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186    0.4969    1.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3270   -0.3059    2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.2255    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915   -0.9821    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.2298   -0.3056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4680    1.0017   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.2159   -1.4587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6841    0.3352   -1.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4465    0.8511   -2.1555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0975    1.9744   -1.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437    1.8683   -0.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6313    1.9414    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9807    3.1614    0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0126    0.6518   -1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9183    0.8394   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2246   -0.5813   -1.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3945   -0.9081   -0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2978    0.2623   -3.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -1.2307   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4767   -1.9404   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -3.1444   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -2.4406    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.0220    0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6290    2.4238    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    1.2203   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    1.3966   -1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.2220   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822    0.6920    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0688    1.8672    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0487   -4.0291   -0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3095   -2.7856    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762   -3.1248    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3908    1.4876    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110    1.7690   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8127    2.5102   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    0.3011   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6049    1.5831   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -0.3710    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8108    1.7288   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    1.8172    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1380   -0.8065   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1697   -1.1324   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -1.9533   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -2.1609    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9971    3.0170    1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    2.4096    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.7499   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    2.3215   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    1.6617    2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295    2.6614    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    2.4104    1.5603 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
  5  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
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 46100  1  0
 46101  1  0
 46102  1  0
 49103  1  0
 49104  1  0
 51105  1  0
 51106  1  0
 51107  1  0
M  END

  Mrv1652306292222092D          

 51 55  0  0  1  0            999 V2000
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    9.2647   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0168    0.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7433   -1.7701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0235   -2.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4917   -3.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3204   -3.0315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6007   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -3.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -3.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  6  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 37 46  1  6  0  0  0
 22 47  1  6  0  0  0
 18 48  1  6  0  0  0
 17 49  1  1  0  0  0
 15 50  1  1  0  0  0
 12 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1

> <INCHI_KEY>
PQOVWWZVVIGRPP-BBANTJNRSA-N

> <FORMULA>
C38H56O13

> <MOLECULAR_WEIGHT>
720.853

> <EXACT_MASS>
720.372091863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.89858769840356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.3622493536666644

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.824727817333624

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.136234427779632

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8838655986951256

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
183.45660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      18.820  -4.285   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.294  -4.496   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.714  -5.922   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.349  -3.280   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.613  -1.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.034  -5.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.298  -3.701   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.827  -2.696   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.247  -4.122   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.098  -0.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.129  -3.033   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.387  -3.304   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.911  -4.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.918  -5.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.598  -5.659   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.121  -4.210   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.591  -6.836   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.107  -6.565   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.441  -7.378   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.427  -5.024   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.380  -2.127   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.813   1.738   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.666  -2.425   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   51                                             
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23   49                                             
CONECT   18   17   14   19   48                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27   47                                             
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
CONECT   47   22                                                            
CONECT   48   18                                                            
CONECT   49   17                                                            
CONECT   50   15                                                            
CONECT   51   12                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₆O₁₃

Average Mass

720.8530 Da

Monoisotopic Mass

720.37209 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1

InChI Key

PQOVWWZVVIGRPP-BBANTJNRSA-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
Anagallis arvensis	LOTUS Database	35616633
Begonia heracleifolia	LOTUS Database	35616633
Bryonia cretica	LOTUS Database	35616633
Citrullus colocynthis	LOTUS Database	35616633
Cucumis melo	LOTUS Database	35616633
Helicteres angustifolia	LOTUS Database	35616633
Iberis umbellata	LOTUS Database	35616633
Luffa operculata	LOTUS Database	35616633
Nernstia mexicana	LOTUS Database	35616633

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
22-oxosteroid
21-oxosteroid
Steroid ester
20-hydroxysteroid
3-oxo-delta-5-steroid
16-hydroxysteroid
16-alpha-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
Oxosteroid
11-oxosteroid
3-oxosteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Acyloin
Oxane
Monosaccharide
Acryloyl-group
Alpha-hydroxy ketone
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Secondary alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029742

Chemspider ID

4945322

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen ZT, Lee SW, Chen CM: Cucurbitacin B 2-sulfate and cucurbitacin glucosides from the root bark of Helicteres angustifolia. Chem Pharm Bull (Tokyo). 2006 Nov;54(11):1605-7. doi: 10.1248/cpb.54.1605. [PubMed:17077563 ]
Minh CV, Nhiem NX, Yen HT, Kiem PV, Tai BH, Le Tuan Anh H, Hien TT, Park S, Kim N, Kim SH: Chemical constituents of Trichosanthes kirilowii and their cytotoxic activities. Arch Pharm Res. 2015 Aug;38(8):1443-8. doi: 10.1007/s12272-014-0490-6. Epub 2015 Jan 29. [PubMed:25630793 ]
Nayab D, Ali D, Arshad N, Malik A, Choudhary MI, Ahmed Z: Cucurbitacin glucosides from Citrullus colocynthis. Nat Prod Res. 2006 May 10;20(5):409-13. doi: 10.1080/14786410500044997. [PubMed:16644537 ]

Showing NP-Card for Cucurbitacin B 2-O-beta-D-glucoside (NP0139765)

MOL for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

3D MOL for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

3D SDF for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

3D-SDF for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

PDB for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

3D PDB for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

SMILES for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

INCHI for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

Structure for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)

3D Structure for NP0139765 (Cucurbitacin B 2-O-beta-D-glucoside)