NP-MRD: Showing NP-Card for Malonyl-ginsenoside Rb1 (NP0073617)

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Record Information

Version

2.0

Created at

2022-04-28 18:50:20 UTC

Updated at

2022-04-28 18:50:20 UTC

NP-MRD ID

NP0073617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malonyl-ginsenoside Rb1

Description

CHEMBL4203353 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Malonyl-ginsenoside Rb1 is found in Panax ginseng and Panax notoginseng . Based on a literature review very few articles have been published on CHEMBL4203353.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220502D          

 83 90  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282220502D          

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   -5.7874    7.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5617    5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9641    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9960    2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3399    2.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1520    2.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    3.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308    4.1910    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 13 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  6  0  0  0
 27 26  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  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 34  1  1  0  0  0
 30 35  1  6  0  0  0
 29 36  1  1  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  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
 38 43  1  0  0  0  0
 42 44  1  1  0  0  0
 44 45  1  0  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
 39 48  1  6  0  0  0
 19 49  1  6  0  0  0
 11 50  1  1  0  0  0
  8 51  1  6  0  0  0
  5 52  1  6  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  2 55  1  6  0  0  0
 56 55  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 61 62  1  1  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 67 69  1  6  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 66 77  1  1  0  0  0
 65 78  1  6  0  0  0
 64 79  1  1  0  0  0
 60 80  1  6  0  0  0
 59 81  1  1  0  0  0
 58 82  1  6  0  0  0
 82 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1

> <INCHI_KEY>
NTYAVUNEPXGZQJ-KXJMYDKTSA-N

> <FORMULA>
C57H94O26

> <MOLECULAR_WEIGHT>
1195.353

> <EXACT_MASS>
1194.603333147

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
125.39895716696294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.218050921333334

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773651586510582

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4495622087894016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
420.6600000000001

> <JCHEM_REFRACTIVITY>
282.3847

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

> <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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.557   6.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.452   7.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.129   9.372   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.654   9.583   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.816  10.588   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.828   4.148   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.255   4.728   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.465   6.254   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.892   6.834   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.108   5.889   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.897   4.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.470   3.783   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.260   2.257   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.113   3.418   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.534   6.469   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.102   8.359   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.529   8.940   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.739  10.465   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.166  11.046   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.377  12.571   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.161  13.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.734  12.936   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.524  11.410   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.519  13.881   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.729  15.407   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.371  15.042   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.803  13.151   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.382  10.100   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.396   6.038   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      19.533   3.300   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      20.526   4.477   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      20.003   5.926   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      22.042   4.206   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      23.034   5.384   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      24.550   5.112   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      22.511   6.832   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       9.391   7.823   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   55                                                  
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   52                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   51                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   50                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13                                                            
CONECT   16   12   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   26   49                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   48                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   39                                                            
CONECT   49   19                                                            
CONECT   50   11                                                            
CONECT   51    8                                                            
CONECT   52    5                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    2   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   82                                                  
CONECT   59   58   60   81                                                  
CONECT   60   59   61   80                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   79                                                  
CONECT   65   64   66   78                                                  
CONECT   66   65   67   77                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   66                                                            
CONECT   78   65                                                            
CONECT   79   64                                                            
CONECT   80   60                                                            
CONECT   81   59                                                            
CONECT   82   58   83                                                       
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₄O₂₆

Average Mass

1195.3530 Da

Monoisotopic Mass

1194.60333 Da

IUPAC Name

3-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1

InChI Key

NTYAVUNEPXGZQJ-KXJMYDKTSA-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
Panax ginseng	Plant	KNApSAcK
Panax notoginseng	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroidal glycoside
Hydroxysteroid
12-hydroxysteroid
14-alpha-methylsteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Disaccharide
Glycosyl compound
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
1,3-dicarbonyl compound
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.63	ALOGPS
logP	-1.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	420.66 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	282.38 m³·mol⁻¹	ChemAxon
Polarizability	125.4 Å³	ChemAxon
Number of Rings	8	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

90659433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101835367

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Malonyl-ginsenoside Rb1 (NP0073617)

MOL for NP0073617 (Malonyl-ginsenoside Rb1)

3D MOL for NP0073617 (Malonyl-ginsenoside Rb1)

3D SDF for NP0073617 (Malonyl-ginsenoside Rb1)

3D-SDF for NP0073617 (Malonyl-ginsenoside Rb1)

PDB for NP0073617 (Malonyl-ginsenoside Rb1)

3D PDB for NP0073617 (Malonyl-ginsenoside Rb1)

SMILES for NP0073617 (Malonyl-ginsenoside Rb1)

INCHI for NP0073617 (Malonyl-ginsenoside Rb1)

Structure for NP0073617 (Malonyl-ginsenoside Rb1)

3D Structure for NP0073617 (Malonyl-ginsenoside Rb1)