NP-MRD: Showing NP-Card for khekadaengoside G (NP0028959)

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Record Information

Version

2.0

Created at

2021-06-19 20:42:28 UTC

Updated at

2021-06-29 23:56:02 UTC

NP-MRD ID

NP0028959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

khekadaengoside G

Provided By

JEOL Database JEOL Logo

Description

khekadaengoside G is found in Gymnopetalum integrifolium and Trichosanthes tricuspidata. khekadaengoside G was first documented in 2002 (Kanchanapoom, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122423D          

 98103  0  0  0  0            999 V2000
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    3.4643   -6.0364    5.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3891   -2.5436    3.9111 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192122423D          

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 23 74  1  6  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 25 75  1  6  0  0  0
 32 83  1  1  0  0  0
 30 81  1  6  0  0  0
 31 82  1  0  0  0  0
 27 78  1  0  0  0  0
 20 73  1  0  0  0  0
 17 71  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 14 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 11 62  1  6  0  0  0
  5 54  1  6  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  4 53  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  9 60  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  8 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028959

> <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@@]6([H])O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]6([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/C36H52O10/c1-17(2)11-18-13-35(7,43)29-22(44-18)14-33(5)24-10-9-19-20(36(24,8)25(38)15-34(29,33)6)12-21(30(42)32(19,3)4)45-31-28(41)27(40)26(39)23(16-37)46-31/h9,11-12,18,20,22-24,26-29,31,37,39-41,43H,10,13-16H2,1-8H3/t18-,20+,22+,23-,24-,26-,27+,28-,29-,31-,33-,34+,35-,36-/m0/s1

> <INCHI_KEY>
MJHZIBPAZLJXHU-QVQSZDRGSA-N

> <FORMULA>
C36H52O10

> <MOLECULAR_WEIGHT>
644.802

> <EXACT_MASS>
644.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.24861435824235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-15,19-diene-12,17-dione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.0223352126666656

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180777015457444

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198241269551554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9760429698901945

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
171.3708000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-15,19-diene-12,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    2.3443   -6.8713    6.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -6.0364    5.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -6.4189    5.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -5.0190    4.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -4.5229    3.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5294   -3.2576    4.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -2.5436    3.9111 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0560   -1.2092    4.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -3.3646    3.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -2.3740    2.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910   -3.7786    1.9053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3324   -3.6293    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -2.1284    0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4533   -1.4539    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.8163   -1.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0383   -2.2842   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9195    0.6681   -1.8842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3515    1.9852   -2.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2618    2.7899   -5.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.0764   -3.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6496    0.4631   -4.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    1.7064   -2.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0830   -1.7472    1.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3454   -2.3715    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -4.2620    2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2021   -4.4784    4.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  3
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  2  1  1  0
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  7  9  1  6
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 37 85  1  0
 37 86  1  0
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 14 65  1  0
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 38 88  1  0
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 11 62  1  6
  5 54  1  6
  6 55  1  0
  6 56  1  0
  4 53  1  0
  1 47  1  0
  1 48  1  0
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  3 50  1  0
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  9 60  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.344  -6.871   6.016  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.464  -6.036   5.460  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.832  -6.419   5.962  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.313  -5.019   4.588  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.041  -4.523   3.955  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.529  -3.258   4.682  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.389  -2.544   3.911  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.056  -1.209   4.578  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.776  -3.365   3.967  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.875  -2.374   2.462  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.191  -3.779   1.905  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.332  -3.629   0.376  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.044  -2.128   0.091  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.453  -1.454   0.130  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.303  -1.816  -1.246  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.038  -2.284  -2.514  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.875  -1.249  -3.192  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.871   0.071  -2.924  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.920   0.668  -1.884  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.352   1.985  -2.379  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.737   2.659  -3.470  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.059   3.813  -3.830  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.505   3.739  -5.155  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.179   2.495  -5.379  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.739   2.401  -6.701  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.345   0.998  -6.826  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.238   0.739  -5.740  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.790   3.499  -6.925  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.257   3.486  -8.277  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.178   4.871  -6.634  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.207   5.872  -6.709  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.513   4.900  -5.260  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.887   6.182  -5.087  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.942   2.203  -4.239  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.262   2.790  -5.275  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.802   1.076  -3.632  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.650   0.463  -4.770  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.782   1.706  -2.622  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.199  -0.326  -1.376  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.403  -0.352  -2.366  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.720   0.233  -0.019  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.580   1.119   0.021  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.091  -0.231   1.294  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.083  -1.747   1.295  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.345  -2.372   1.227  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.350  -4.262   2.570  0.00  0.00           O+0
HETATM   47  H   UNK     0       1.353  -6.502   5.744  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.390  -6.880   7.111  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.431  -7.903   5.660  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.052  -7.461   5.706  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.881  -6.310   7.050  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.623  -5.797   5.530  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.202  -4.478   4.265  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.272  -5.303   3.977  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.363  -2.552   4.803  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.191  -3.537   5.688  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.873  -0.487   4.476  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.858  -0.776   4.161  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.142  -1.350   5.648  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.089  -3.391   4.889  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.807  -1.801   2.570  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.379  -4.497   2.076  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.582  -4.258  -0.119  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.314  -3.960   0.019  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.070  -1.811   0.962  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.035  -1.697  -0.764  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.421  -0.371   0.224  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.588  -2.459  -1.224  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.300  -2.632  -3.248  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.664  -3.156  -2.292  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.537  -1.663  -3.950  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.528   0.952  -1.019  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.470   2.412  -1.805  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.292   3.888  -5.893  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.937   2.488  -7.445  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.554   0.242  -6.770  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.885   0.864  -7.768  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.748   0.994  -4.935  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.660   3.345  -6.275  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.823   4.280  -8.358  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.454   5.137  -7.415  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.794   6.687  -6.358  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.275   4.819  -4.474  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.355   6.115  -4.270  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.321  -0.320  -4.399  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.283   1.220  -5.250  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.016   0.037  -5.557  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.465   2.405  -3.121  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.390   0.938  -2.129  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.272   2.281  -1.841  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.166  -1.066  -2.033  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.913   0.615  -2.439  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.095  -0.636  -3.377  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.763   0.076   2.102  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.845   0.312   1.449  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.935  -2.003   0.383  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.921  -2.111   2.122  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.337  -3.461   1.143  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   50   51   52                                             
CONECT    4    5    2   53                                                  
CONECT    5   46    6    4   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7   10    6    9    8                                             
CONECT    8    7   57   58   59                                             
CONECT    9    7   60                                                       
CONECT   10   44   11    7   61                                             
CONECT   11   12   10   46   62                                             
CONECT   12   13   11   63   64                                             
CONECT   13   15   44   12   14                                             
CONECT   14   13   65   66   67                                             
CONECT   15   13   68   16   39                                             
CONECT   16   17   15   69   70                                             
CONECT   17   18   16   71                                                  
CONECT   18   36   19   17                                                  
CONECT   19   20   18   39   72                                             
CONECT   20   21   19   73                                                  
CONECT   21   34   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   32   24   22   74                                             
CONECT   24   23   25                                                       
CONECT   25   24   28   26   75                                             
CONECT   26   27   25   76   77                                             
CONECT   27   26   78                                                       
CONECT   28   30   25   29   79                                             
CONECT   29   28   80                                                       
CONECT   30   28   32   31   81                                             
CONECT   31   30   82                                                       
CONECT   32   30   23   33   83                                             
CONECT   33   32   84                                                       
CONECT   34   21   36   35                                                  
CONECT   35   34                                                            
CONECT   36   37   34   38   18                                             
CONECT   37   36   85   86   87                                             
CONECT   38   36   88   89   90                                             
CONECT   39   41   40   19   15                                             
CONECT   40   39   91   92   93                                             
CONECT   41   39   43   42                                                  
CONECT   42   41                                                            
CONECT   43   44   41   94   95                                             
CONECT   44   43   13   10   45                                             
CONECT   45   44   96   97   98                                             
CONECT   46   11    5                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   23                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  206    0
END

RDKit          3D

98103  0  0  0  0  0  0  0  0999 V2000
    2.3443   -6.8713    6.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -6.0364    5.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8322   -6.4189    5.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -5.0190    4.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -4.5229    3.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5294   -3.2576    4.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -2.5436    3.9111 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0560   -1.2092    4.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -3.3646    3.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -2.3740    2.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910   -3.7786    1.9053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3324   -3.6293    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -2.1284    0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4533   -1.4539    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -1.8163   -1.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0383   -2.2842   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -1.2489   -3.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.0712   -2.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195    0.6681   -1.8842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3515    1.9852   -2.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    2.6591   -3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    3.8132   -3.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051    3.7393   -5.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1788    2.4951   -5.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    2.4011   -6.7009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3449    0.9976   -6.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    0.7394   -5.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    3.4987   -6.9248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2567    3.4857   -8.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    4.8712   -6.6336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2071    5.8717   -6.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    4.8998   -5.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8867    6.1820   -5.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    2.2031   -4.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    2.7899   -5.2751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.0764   -3.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6496    0.4631   -4.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    1.7064   -2.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -0.3256   -1.3763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4033   -0.3516   -2.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.2326   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    1.1186    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.2308    1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -1.7472    1.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3454   -2.3715    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -4.2620    2.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -6.5024    5.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -6.8800    7.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -7.9028    5.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516   -7.4606    5.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -6.3100    7.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -5.7970    5.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -4.4784    4.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -5.3030    3.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -2.5517    4.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -3.5374    5.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.4874    4.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -0.7758    4.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -1.3501    5.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -3.3914    4.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -1.8012    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -4.4974    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -4.2581   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137   -3.9599    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -1.8107    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352   -1.6972   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.3711    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -2.4587   -1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -2.6324   -3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -3.1563   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.6628   -3.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281    0.9522   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    2.4124   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    3.8876   -5.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    2.4883   -7.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5539    0.2421   -6.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    0.8635   -7.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.9943   -4.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    3.3450   -6.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    4.2800   -8.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    5.1370   -7.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    6.6870   -6.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    4.8189   -4.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    6.1148   -4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -0.3202   -4.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    1.2197   -5.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159    0.0374   -5.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    2.4050   -3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896    0.9384   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    2.2809   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -1.0659   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    0.6148   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -0.6359   -3.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    0.0756    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.3123    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -2.0027    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -2.1106    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -3.4613    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 41  1  0
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  9 60  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₁₀

Average Mass

644.8020 Da

Monoisotopic Mass

644.35605 Da

IUPAC Name

(1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-en-1-yl)-16-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-15,19-diene-12,17-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@@]6([H])O[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]6([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/C36H52O10/c1-17(2)11-18-13-35(7,43)29-22(44-18)14-33(5)24-10-9-19-20(36(24,8)25(38)15-34(29,33)6)12-21(30(42)32(19,3)4)45-31-28(41)27(40)26(39)23(16-37)46-31/h9,11-12,18,20,22-24,26-29,31,37,39-41,43H,10,13-16H2,1-8H3/t18-,20+,22+,23-,24-,26-,27+,28-,29-,31-,33-,34+,35-,36-/m0/s1

InChI Key

MJHZIBPAZLJXHU-QVQSZDRGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Gymnopetalum integrifolium	Plant	KNApSAcK
Trichosanthes tricuspidata	JEOL database	Kanchanapoom, T., et al, Phytochemistry 59, 215 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.88	ALOGPS
logP	2.02	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	171.37 m³·mol⁻¹	ChemAxon
Polarizability	71.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kanchanapoom, T., et al. (2002). Kanchanapoom, T., et al, Phytochemistry 59, 215 (2002). Phytochem..

Showing NP-Card for khekadaengoside G (NP0028959)

MOL for NP0028959 (khekadaengoside G)

3D MOL for NP0028959 (khekadaengoside G)

3D SDF for NP0028959 (khekadaengoside G)

3D-SDF for NP0028959 (khekadaengoside G)

PDB for NP0028959 (khekadaengoside G)

3D PDB for NP0028959 (khekadaengoside G)

SMILES for NP0028959 (khekadaengoside G)

INCHI for NP0028959 (khekadaengoside G)

Structure for NP0028959 (khekadaengoside G)

3D Structure for NP0028959 (khekadaengoside G)