NP-MRD: Showing NP-Card for 2-O-beta-D-glucopyranosyl cucurbitacin K (NP0031173)

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Record Information

Version

2.0

Created at

2021-06-19 22:19:42 UTC

Updated at

2021-06-29 23:59:36 UTC

NP-MRD ID

NP0031173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-O-beta-D-glucopyranosyl cucurbitacin K

Provided By

JEOL Database JEOL Logo

Description

Cucurbitacin J 2-O-beta-D-glucopyranoside 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. 2-O-beta-D-glucopyranosyl cucurbitacin K is found in Citrullus colocynthis, Citrullus colocynthis (L.) and Trichosanthes tricuspidata. 2-O-beta-D-glucopyranosyl cucurbitacin K was first documented in 2005 (Seger, C., et al.). Based on a literature review very few articles have been published on cucurbitacin J 2-O-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121333D          

103107  0  0  0  0            999 V2000
   -3.5382   -1.2055   -3.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    0.3363   -3.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9244    0.8014   -4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.8378   -4.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.1149   -6.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    0.8881   -4.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.1068   -5.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    1.2209   -5.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5334    2.3750   -4.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    2.5083   -4.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1127    3.6944   -3.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4493    3.7971   -2.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    2.7049   -5.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1415    2.8086   -5.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    1.5285   -6.3413 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1699    1.7741   -7.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    1.3402   -6.5795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8052    0.1733   -7.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.6883   -3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.5231   -2.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1690    0.8539   -2.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    1.5524   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    2.0371   -0.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4770    1.4611    0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7253    0.2235    1.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4188   -0.9306    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.4797    2.4215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1878   -0.5804    3.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1970   -1.5738    3.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -1.2314    2.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9240   -1.8606    3.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6460   -2.9789    4.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -2.4767    3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1283   -0.8073    5.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9696   -1.7809    6.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0778   -1.4723    5.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -0.7240    7.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3714   -0.1720    1.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6794    1.0054    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -0.6531    0.8274 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3070    1.2742   -0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7815    2.7035   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5999    2.1880   -7.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2785    1.3931    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7439   -1.5367    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -3.5382   -1.2055   -3.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    0.3363   -3.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4792    0.8378   -4.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5334    2.3750   -4.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121333D          

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M  END
> <DATABASE_ID>
NP0031173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@](O[H])(C(=O)C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([H])([H])[H])C(C2=O)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
XPEAYHKXEWXAKV-WOVCZDRSSA-N

> <FORMULA>
C36H54O13

> <MOLECULAR_WEIGHT>
694.815

> <EXACT_MASS>
694.356441799

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80415758942277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-0.3316705386666674

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.236494696919484

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33142415464397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923571073396

> <JCHEM_POLAR_SURFACE_AREA>
231.50999999999996

> <JCHEM_REFRACTIVITY>
176.14180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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 45100  1  0
 27 76  1  0
 27 77  1  0
 30 80  1  6
 28 78  1  1
 29 79  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 26 73  1  0
 26 74  1  0
 26 75  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
 49101  1  0
 49102  1  0
 49103  1  0
 33 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  1
 32 81  1  0
 32 82  1  0
 32 83  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 38 88  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.538  -1.206  -3.989  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.538   0.336  -3.963  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.924   0.801  -4.465  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.479   0.838  -4.964  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.758   1.115  -6.134  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.041   0.888  -4.527  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.128   1.107  -5.536  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.265   1.221  -5.226  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.533   2.375  -4.424  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.926   2.508  -4.107  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.113   3.694  -3.150  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.449   3.797  -2.669  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.740   2.705  -5.397  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.141   2.809  -5.121  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.490   1.529  -6.341  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.170   1.774  -7.582  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.993   1.340  -6.580  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.805   0.173  -7.396  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.759   0.688  -3.228  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.754   0.523  -2.091  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.169   0.854  -2.560  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.019   1.552  -1.783  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.741   2.037  -0.396  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.477   1.461   0.267  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.725   0.224   1.187  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.419  -0.931   0.396  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.626   0.480   2.422  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.188  -0.580   3.467  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.197  -1.574   3.604  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.883  -1.231   2.925  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.924  -1.861   3.980  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.646  -2.979   4.753  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.129  -2.477   3.231  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.372  -0.868   5.041  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.114  -0.163   5.731  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.128  -0.807   5.272  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.579  -1.968   6.149  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.632  -3.157   5.332  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.970  -1.781   6.815  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.078  -1.472   5.804  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.936  -0.724   7.920  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.285  -3.052   7.421  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.371  -0.172   1.897  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.679   1.005   2.653  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.393  -0.653   0.827  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.121   0.462  -0.178  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.037   0.641  -0.570  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.307   1.274  -0.775  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.782   2.704  -1.107  0.00  0.00           C+0
HETATM   50  H   UNK     0      -4.245  -1.613  -3.257  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.826  -1.581  -4.979  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.552  -1.632  -3.775  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.732   0.440  -3.817  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.984   1.895  -4.522  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.134   0.421  -5.472  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.590   0.304  -4.715  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.272   1.605  -3.587  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.843   4.636  -3.640  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.449   3.590  -2.285  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.043   3.610  -3.428  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.442   3.636  -5.895  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.577   2.722  -5.997  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.937   0.612  -5.937  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.832   1.091  -8.198  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.600   2.188  -7.154  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.837   0.076  -7.500  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.282   0.648  -2.921  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.732  -0.551  -1.879  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.017   1.805  -2.134  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.620   1.848   0.230  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.651   3.130  -0.450  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.176   2.263   0.955  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.783  -1.381  -0.363  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.748  -1.755   1.035  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.334  -0.583  -0.093  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.694   0.413   2.186  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.447   1.484   2.822  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.065  -0.100   4.438  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.975  -1.143   3.999  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.172  -2.107   2.325  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.960  -3.510   5.422  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.462  -2.592   5.371  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.049  -3.733   4.068  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.677  -2.998   3.861  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.639  -0.798   4.304  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.331   0.157   5.751  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.834  -2.179   6.927  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.143  -3.794   5.881  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.057  -1.452   6.297  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.139  -2.249   5.035  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.926  -0.506   5.313  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.742   0.279   7.528  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.887  -0.698   8.463  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.166  -0.963   8.662  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.138  -2.956   7.883  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.278   1.393   3.481  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.445   1.857   2.010  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.286   0.689   3.057  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.567  -0.924   1.282  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.744  -1.537   0.289  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.534   3.306  -1.626  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.115   2.691  -1.734  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.497   3.236  -0.191  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4   21    1    3                                             
CONECT    3    2   53   54   55                                             
CONECT    4    6    2    5                                                  
CONECT    5    4                                                            
CONECT    6    4   19    7                                                  
CONECT    7    6    8                                                       
CONECT    8   17    9    7   56                                             
CONECT    9   10    8                                                       
CONECT   10   13    9   11   57                                             
CONECT   11   12   10   58   59                                             
CONECT   12   11   60                                                       
CONECT   13   15   10   14   61                                             
CONECT   14   13   62                                                       
CONECT   15   17   13   16   63                                             
CONECT   16   15   64                                                       
CONECT   17    8   15   18   65                                             
CONECT   18   17   66                                                       
CONECT   19    6   20   67                                                  
CONECT   20   19   21   48   68                                             
CONECT   21    2   20   22                                                  
CONECT   22   21   23   69                                                  
CONECT   23   22   24   70   71                                             
CONECT   24   25   48   23   72                                             
CONECT   25   24   43   27   26                                             
CONECT   26   25   73   74   75                                             
CONECT   27   25   28   76   77                                             
CONECT   28   27   30   29   78                                             
CONECT   29   28   79                                                       
CONECT   30   43   28   31   80                                             
CONECT   31   30   33   34   32                                             
CONECT   32   31   81   82   83                                             
CONECT   33   31   84                                                       
CONECT   34   31   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   37   85   86                                             
CONECT   37   36   39   38   87                                             
CONECT   38   37   88                                                       
CONECT   39   37   40   41   42                                             
CONECT   40   39   89   90   91                                             
CONECT   41   39   92   93   94                                             
CONECT   42   39   95                                                       
CONECT   43   45   25   30   44                                             
CONECT   44   43   96   97   98                                             
CONECT   45   43   46   99  100                                             
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   49   20   24   46                                             
CONECT   49   48  101  102  103                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -3.5382   -1.2055   -3.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    0.3363   -3.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9244    0.8014   -4.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.8378   -4.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.1149   -6.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    0.8881   -4.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    1.1068   -5.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    1.2209   -5.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5334    2.3750   -4.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9258    2.5083   -4.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1127    3.6944   -3.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    3.7971   -2.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    2.7049   -5.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1415    2.8086   -5.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    1.5285   -6.3413 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1699    1.7741   -7.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    1.3402   -6.5795 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8052    0.1733   -7.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    0.6883   -3.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    0.5231   -2.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1690    0.8539   -2.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    1.5524   -1.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    2.0371   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    1.4611    0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7253    0.2235    1.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4188   -0.9306    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6262    0.4797    2.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.5804    3.4668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1970   -1.5738    3.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831   -1.2314    2.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9240   -1.8606    3.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6460   -2.9789    4.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1290   -2.4767    3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -0.8683    5.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -0.1625    5.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -0.8073    5.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.9683    6.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6323   -3.1566    5.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696   -1.7809    6.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0778   -1.4723    5.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -0.7240    7.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -3.0516    7.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -0.1720    1.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6794    1.0054    2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -0.6531    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    0.4623   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373    0.6410   -0.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.2742   -0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7815    2.7035   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -1.6130   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9845    1.8948   -4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    0.4207   -5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903    0.3040   -4.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    1.6048   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6941    0.4125    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    1.4842    2.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649   -0.1000    4.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -1.1431    3.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -2.1072    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -3.5095    5.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625   -2.5918    5.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -3.7334    4.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -2.9983    3.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -0.7976    4.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    0.1567    5.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -2.1787    6.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -3.7943    5.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -1.4525    6.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -2.2495    5.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.5060    5.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.2786    7.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.6978    8.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -0.9631    8.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -2.9563    7.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    1.3931    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    1.8573    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.6890    3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -0.9238    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -1.5367    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    3.3056   -1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    2.6907   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    3.2359   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Cucurbitacin J 2-O-b-D-glucopyranoside	Generator
Cucurbitacin J 2-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₆H₅₄O₁₃

Average Mass

694.8150 Da

Monoisotopic Mass

694.35644 Da

IUPAC Name

(1R,2R,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7-diene-5,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4([H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@](O[H])(C(=O)C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C(=O)[C@@]34C([H])([H])[H])C(C2=O)(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H54O13/c1-31(2)16-9-10-21-33(5)13-18(38)28(36(8,47)23(40)12-22(39)32(3,4)46)34(33,6)14-24(41)35(21,7)17(16)11-19(29(31)45)48-30-27(44)26(43)25(42)20(15-37)49-30/h9,11,17-18,20-22,25-28,30,37-39,42-44,46-47H,10,12-15H2,1-8H3/t17-,18-,20-,21+,22-,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

InChI Key

XPEAYHKXEWXAKV-WOVCZDRSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Citrullus colocynthis	JEOL database	Seger, C., et al, Magn. Reson. Chem. 43, 489 (2005)
Citrullus colocynthis (L.)	Plant	KNApSAcK
Trichosanthes tricuspidata	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
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
24-hydroxysteroid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
3-oxo-delta-1-steroid
14-alpha-methylsteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
3-oxosteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
Delta-1-steroid
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Beta-hydroxy ketone
Monosaccharide
Oxane
Acyloin
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:68913 )
monosaccharide derivative (CHEBI:68913 )
triterpenoid saponin (CHEBI:68913 )
cucurbitacin (CHEBI:68913 )

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	1.37	ALOGPS
logP	-0.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.33	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.14 m³·mol⁻¹	ChemAxon
Polarizability	73.8 Å³	ChemAxon
Number of Rings	5	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

28483285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

68913

Good Scents ID

Not Available

References

General References

Seger, C., et al. (2005). Seger, C., et al, Magn. Reson. Chem. 43, 489 (2005). Mag. Reson. Chem..

Showing NP-Card for 2-O-beta-D-glucopyranosyl cucurbitacin K (NP0031173)

MOL for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

3D MOL for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

3D SDF for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

3D-SDF for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

PDB for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

3D PDB for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

SMILES for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

INCHI for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

Structure for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)

3D Structure for NP0031173 (2-O-beta-D-glucopyranosyl cucurbitacin K)