NP-MRD: Showing NP-Card for (-)-Scrophoside A (NP0074160)

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Record Information

Version

2.0

Created at

2022-04-28 19:19:27 UTC

Updated at

2022-04-28 19:19:28 UTC

NP-MRD ID

NP0074160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Scrophoside A

Description

2Beta-(beta-D-Glucopyranosyloxy)-3beta,16alpha-dihydroxy-25-acetoxycucurbita-5-ene-22-one 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. (-)-Scrophoside A is found in Neopicrorhiza scrophulariiflora . Based on a literature review very few articles have been published on 2beta-(beta-D-Glucopyranosyloxy)-3beta,16alpha-dihydroxy-25-acetoxycucurbita-5-ene-22-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221192D          

 49 53  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  2  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
    5.9193    1.1884    0.0000 C   0  0  0  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  2  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
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9363   -2.3762    0.0000 C   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
   -2.0939   -2.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -3.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9511   -0.2681    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
    7.7663   -2.1103    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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
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 28 30  1  0  0  0  0
 16 31  1  6  0  0  0
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 13 33  1  1  0  0  0
  8 34  1  1  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  1  0  0  0
  1 38  1  1  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 40 49  1  1  0  0  0
M  END

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
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   -9.3417    0.3177    2.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45102  1  0
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 49110  1  0
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  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1652304282221192D          

 49 53  0  0  1  0            999 V2000
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    5.9193    1.1884    0.0000 C   0  0  0  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
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    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0596   -0.7929    0.0000 C   0  0  2  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
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -2.3762    0.0000 C   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
   -2.0939   -2.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -3.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.5311    1.7419    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
    7.2632    0.7029    0.0000 O   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
    7.5148   -0.7037    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
    8.8587   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    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
    7.7663   -2.1103    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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 16 31  1  6  0  0  0
 14 32  1  6  0  0  0
 13 33  1  1  0  0  0
  8 34  1  1  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  1  0  0  0
  1 38  1  1  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 45 46  1  0  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 40 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0074160

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O11/c1-19(23(41)12-13-34(3,4)49-20(2)40)28-24(42)17-38(9)27-11-10-21-22(36(27,7)14-15-37(28,38)8)16-25(32(46)35(21,5)6)47-33-31(45)30(44)29(43)26(18-39)48-33/h10,19,22,24-33,39,42-46H,11-18H2,1-9H3/t19-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32+,33-,36+,37-,38+/m1/s1

> <INCHI_KEY>
ZFZUVOGTEOWRBB-LSYCFJAFSA-N

> <FORMULA>
C38H62O11

> <MOLECULAR_WEIGHT>
694.903

> <EXACT_MASS>
694.429212816

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.68478739966417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.048165959333332

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.088602861952715

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195727753810374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8471756414441645

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
180.98350000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.963  -3.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.748  -4.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.179  -2.545   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.909  -4.706   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.434  -4.496   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.379  -5.711   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.015  -3.069   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.551   0.135   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.590   1.854   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.106   2.125   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
CONECT    1    2   10   38                                                  
CONECT    2    1    3   37                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11   34                                             
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17   33                                             
CONECT   14   13    7   15   32                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   16                                                            
CONECT   32   14                                                            
CONECT   33   13                                                            
CONECT   34    8                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    2                                                            
CONECT   38    1   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42                                                            
CONECT   48   41                                                            
CONECT   49   40                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
2b-(b-D-Glucopyranosyloxy)-3b,16a-dihydroxy-25-acetoxycucurbita-5-ene-22-one	Generator
2Β-(β-D-glucopyranosyloxy)-3β,16α-dihydroxy-25-acetoxycucurbita-5-ene-22-one	Generator

Chemical Formula

C₃₈H₆₂O₁₁

Average Mass

694.9030 Da

Monoisotopic Mass

694.42921 Da

IUPAC Name

(6S)-6-[(1R,2S,4S,5R,10R,11S,13R,14R,15R)-5,13-dihydroxy-1,6,6,11,15-pentamethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxoheptan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H62O11/c1-19(23(41)12-13-34(3,4)49-20(2)40)28-24(42)17-38(9)27-11-10-21-22(36(27,7)14-15-37(28,38)8)16-25(32(46)35(21,5)6)47-33-31(45)30(44)29(43)26(18-39)48-33/h10,19,22,24-33,39,42-46H,11-18H2,1-9H3/t19-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32+,33-,36+,37-,38+/m1/s1

InChI Key

ZFZUVOGTEOWRBB-LSYCFJAFSA-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
Neopicrorhiza scrophulariiflora	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
22-oxosteroid
21-oxosteroid
Steroid ester
14-alpha-methylsteroid
3-hydroxy-delta-5-steroid
Hydroxysteroid
Oxosteroid
3-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
16-alpha-hydroxysteroid
16-hydroxysteroid
3-beta-hydroxysteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Carbonyl group
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	3.06	ALOGPS
logP	2.05	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.98 m³·mol⁻¹	ChemAxon
Polarizability	77.68 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101407459

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Scrophoside A (NP0074160)

MOL for NP0074160 ((-)-Scrophoside A)

3D MOL for NP0074160 ((-)-Scrophoside A)

3D SDF for NP0074160 ((-)-Scrophoside A)

3D-SDF for NP0074160 ((-)-Scrophoside A)

PDB for NP0074160 ((-)-Scrophoside A)

3D PDB for NP0074160 ((-)-Scrophoside A)

SMILES for NP0074160 ((-)-Scrophoside A)

INCHI for NP0074160 ((-)-Scrophoside A)

Structure for NP0074160 ((-)-Scrophoside A)

3D Structure for NP0074160 ((-)-Scrophoside A)