NP-MRD: Showing NP-Card for (+)-Bryonioside G (NP0080201)

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Record Information

Version

2.0

Created at

2022-04-29 01:15:15 UTC

Updated at

2022-04-29 01:15:15 UTC

NP-MRD ID

NP0080201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Bryonioside G

Description

BRYONIOSIDE G 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. (+)-Bryonioside G is found in Bryonia dioica. Based on a literature review very few articles have been published on BRYONIOSIDE G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203152D          

 55 60  0  0  1  0            999 V2000
    8.8587   -1.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4223   -1.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9542   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739   -3.0315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8618   -3.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3299   -2.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6102   -1.7701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0784   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -3.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  6  0  0  0
 23 37  1  6  0  0  0
 22 38  1  1  0  0  0
 18 39  1  1  0  0  0
 14 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  3 43  1  1  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  1  0  0  0
  2 54  1  6  0  0  0
  1 55  1  1  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   -7.0526    2.3862    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6060    1.4644    2.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7700   -0.5570    1.5381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6244   -1.1904    1.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -1.7946   -0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5915   -3.3018   -0.1026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8660   -3.8742   -0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -3.8687   -1.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4927   -4.0218   -1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271   -3.1413   -2.5409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4597   -3.6433   -3.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -5.0108   -3.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -1.7953   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.2861   -1.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2927    0.4436   -1.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8083    1.6133   -3.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    1.6209   -1.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7461    2.1651   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    3.2430   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7600    0.2304   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    0.7846   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    0.2627   -3.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    2.0650   -1.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4677    2.6810   -3.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    1.3933   -0.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4988    0.5433    0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    2.2613    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1648   -2.5980    2.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8759   -0.3340    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0617   -2.2968    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0786   -4.0929    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8529   -2.9734   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165   -4.7120    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -2.9755    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569   -3.4214    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412   -4.0846   -1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    2.1933   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    0.5353   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    1.8000   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292203152D          

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  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
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 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
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 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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  6  0  0  0
 23 37  1  6  0  0  0
 22 38  1  1  0  0  0
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 14 40  1  0  0  0  0
 10 40  1  0  0  0  0
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 40 42  1  0  0  0  0
  3 43  1  1  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 44 49  1  0  0  0  0
 49 50  1  1  0  0  0
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  1  0  0  0
  2 54  1  6  0  0  0
  1 55  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080201

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O13/c1-20(10-14-27(44)39(5,6)51)22-16-17-40(7)26-13-11-23-24(42(26,9)28(45)18-41(22,40)8)12-15-29(38(23,3)4)54-37-35(33(49)31(47)25(19-43)53-37)55-36-34(50)32(48)30(46)21(2)52-36/h11,20-22,24-26,29-37,43,46-51H,10,12-19H2,1-9H3/t20-,21+,22-,24-,25-,26+,29+,30+,31-,32-,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1

> <INCHI_KEY>
KJXWGDNFFIHXMN-XQQLYSJOSA-N

> <FORMULA>
C42H68O13

> <MOLECULAR_WEIGHT>
780.993

> <EXACT_MASS>
780.46599225

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
85.83893648932724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.0113745546666624

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.674787473054561

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08490060208168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837707480804

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
200.3127000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.067   0.406   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.575  -0.500   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.568  -1.678   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.599  -0.848   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.963  -3.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.909  -4.706   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.748  -4.436   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.179  -2.545   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.988  -3.033   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.981  -4.210   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.458  -5.659   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.942  -5.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.949  -4.752   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.472  -3.304   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.480  -2.127   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.433  -5.024   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.419  -7.378   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.451  -6.836   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
CONECT    1    2    6   55                                                  
CONECT    2    1    3   54                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   13   19   39                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26   38                                             
CONECT   23   22   17   24   37                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   27                                                            
CONECT   37   23                                                            
CONECT   38   22                                                            
CONECT   39   18                                                            
CONECT   40   14   10   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43    3   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54    2                                                            
CONECT   55    1                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₈O₁₃

Average Mass

780.9930 Da

Monoisotopic Mass

780.46599 Da

IUPAC Name

(1R,2R,5S,10S,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H68O13/c1-20(10-14-27(44)39(5,6)51)22-16-17-40(7)26-13-11-23-24(42(26,9)28(45)18-41(22,40)8)12-15-29(38(23,3)4)54-37-35(33(49)31(47)25(19-43)53-37)55-36-34(50)32(48)30(46)21(2)52-36/h11,20-22,24-26,29-37,43,46-51H,10,12-19H2,1-9H3/t20-,21+,22-,24-,25-,26+,29+,30+,31-,32-,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1

InChI Key

KJXWGDNFFIHXMN-XQQLYSJOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bryonia dioica	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
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
24-oxosteroid
14-alpha-methylsteroid
11-oxosteroid
Oxosteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Acyloin
Oxane
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.39	ALOGPS
logP	3.01	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	200.31 m³·mol⁻¹	ChemAxon
Polarizability	85.84 Å³	ChemAxon
Number of Rings	6	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

C00045248

Chemspider ID

9247917

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11072767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Bryonioside G (NP0080201)

MOL for NP0080201 ((+)-Bryonioside G)

3D MOL for NP0080201 ((+)-Bryonioside G)

3D SDF for NP0080201 ((+)-Bryonioside G)

3D-SDF for NP0080201 ((+)-Bryonioside G)

PDB for NP0080201 ((+)-Bryonioside G)

3D PDB for NP0080201 ((+)-Bryonioside G)

SMILES for NP0080201 ((+)-Bryonioside G)

INCHI for NP0080201 ((+)-Bryonioside G)

Structure for NP0080201 ((+)-Bryonioside G)

3D Structure for NP0080201 ((+)-Bryonioside G)