NP-MRD: Showing NP-Card for (+)-Sandrosaponin VI (NP0075762)

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Record Information

Version

2.0

Created at

2022-04-28 21:00:02 UTC

Updated at

2022-04-28 21:00:02 UTC

NP-MRD ID

NP0075762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Sandrosaponin VI

Description

Sandrosaponin vI 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. (+)-Sandrosaponin VI is found in Bupleurum rigidum L. Based on a literature review very few articles have been published on Sandrosaponin vI.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223002D          

 71 78  0  0  1  0            999 V2000
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6480   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0605   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6480    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    5.4138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    3.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4553   -1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050    1.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  6  0  0  0
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 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
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 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  1  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
 28 42  1  1  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
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 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
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 19 62  1  1  0  0  0
 15 63  1  1  0  0  0
 11 64  1  1  0  0  0
  7 65  1  6  0  0  0
  5 66  1  0  0  0  0
  1 66  1  0  0  0  0
  4 67  1  1  0  0  0
 67 68  1  0  0  0  0
  1 69  1  6  0  0  0
 69 70  1  0  0  0  0
  1 71  1  1  0  0  0
M  END

     RDKit          3D

149156  0  0  0  0  0  0  0  0999 V2000
   -3.9945    0.6051    4.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    1.3321    2.7356 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6611   -1.3546    2.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282223002D          

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  7 65  1  6  0  0  0
  5 66  1  0  0  0  0
  1 66  1  0  0  0  0
  4 67  1  1  0  0  0
 67 68  1  0  0  0  0
  1 69  1  6  0  0  0
 69 70  1  0  0  0  0
  1 71  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0075762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@](C)(CO)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O22S/c1-22-31(55)38(68-41-36(60)34(58)37(26(18-50)66-41)70-71(61,62)63)39(69-40-35(59)33(57)32(56)25(17-49)65-40)42(64-22)67-30-10-11-44(3)27(45(30,4)20-52)9-12-46(5)28(44)8-7-23-24-15-43(2,19-51)13-14-48(24,21-53)29(54)16-47(23,46)6/h7-8,22,25-42,49-60H,9-21H2,1-6H3,(H,61,62,63)/t22-,25-,26-,27-,28-,29-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-/m1/s1

> <INCHI_KEY>
ZZEVXJGMALBHKL-FZKUTRKTSA-N

> <FORMULA>
C48H78O22S

> <MOLECULAR_WEIGHT>
1039.19

> <EXACT_MASS>
1038.470545326

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
107.91927480550953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-2-{[(3S,4R,4aR,6aR,6bS,8R,8aS,11R,14aR,14bS)-8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-4.14896275989481

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.909830699561184

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0157260421777385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0000608840753404

> <JCHEM_POLAR_SURFACE_AREA>
361.74000000000007

> <JCHEM_REFRACTIVITY>
245.28490000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-2-{[(3S,4R,4aR,6aR,6bS,8R,8aS,11R,14aR,14bS)-8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic 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      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.446   3.437   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.986   3.437   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.136   4.771   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.676   4.771   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.446   6.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.676   7.438   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.136   7.438   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.366   6.105   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.366   8.772   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.446   8.772   0.000  0.00  0.00           O+0
HETATM   52  S   UNK     0      -8.676  10.106   0.000  0.00  0.00           S+0
HETATM   53  O   UNK     0      -7.906  11.439   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.010  10.876   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.343   9.336   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.986   6.105   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -11.756   7.438   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.895   6.303   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.850  -2.826   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.574  -1.897   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      14.009   2.197   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
CONECT    1    2   66   69   71                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   67                                             
CONECT    5    4    6   66                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8   11   65                                             
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   18   64                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6                                                       
CONECT   15   12   16   22   63                                             
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   60   62                                             
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   59                                                  
CONECT   27   26   28   58                                                  
CONECT   28   27   29   42                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
CONECT   41   32                                                            
CONECT   42   28   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   56                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   43   49                                                  
CONECT   49   48                                                            
CONECT   50   47                                                            
CONECT   51   46   52                                                       
CONECT   52   51   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52                                                            
CONECT   56   45   57                                                       
CONECT   57   56                                                            
CONECT   58   27                                                            
CONECT   59   26                                                            
CONECT   60   19   61                                                       
CONECT   61   60                                                            
CONECT   62   19                                                            
CONECT   63   15                                                            
CONECT   64   11                                                            
CONECT   65    7                                                            
CONECT   66    5    1                                                       
CONECT   67    4   68                                                       
CONECT   68   67                                                            
CONECT   69    1   70                                                       
CONECT   70   69                                                            
CONECT   71    1                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₈O₂₂S

Average Mass

1039.1900 Da

Monoisotopic Mass

1038.47055 Da

IUPAC Name

[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-2-{[(3S,4R,4aR,6aR,6bS,8R,8aS,11R,14aR,14bS)-8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

Traditional Name

[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-2-{[(3S,4R,4aR,6aR,6bS,8R,8aS,11R,14aR,14bS)-8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy}-5-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@](C)(CO)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C48H78O22S/c1-22-31(55)38(68-41-36(60)34(58)37(26(18-50)66-41)70-71(61,62)63)39(69-40-35(59)33(57)32(56)25(17-49)65-40)42(64-22)67-30-10-11-44(3)27(45(30,4)20-52)9-12-46(5)28(44)8-7-23-24-15-43(2,19-51)13-14-48(24,21-53)29(54)16-47(23,46)6/h7-8,22,25-42,49-60H,9-21H2,1-6H3,(H,61,62,63)/t22-,25-,26-,27-,28-,29-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-/m1/s1

InChI Key

ZZEVXJGMALBHKL-FZKUTRKTSA-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
Bupleurum rigidum	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
Steroid
Disaccharide sulfate
O-glycosyl compound
Glycosyl compound
Disaccharide
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.24	ALOGPS
logP	-4.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	361.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	245.28 m³·mol⁻¹	ChemAxon
Polarizability	107.92 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

C00037788

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

101084508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Sandrosaponin VI (NP0075762)

MOL for NP0075762 ((+)-Sandrosaponin VI)

3D MOL for NP0075762 ((+)-Sandrosaponin VI)

3D SDF for NP0075762 ((+)-Sandrosaponin VI)

3D-SDF for NP0075762 ((+)-Sandrosaponin VI)

PDB for NP0075762 ((+)-Sandrosaponin VI)

3D PDB for NP0075762 ((+)-Sandrosaponin VI)

SMILES for NP0075762 ((+)-Sandrosaponin VI)

INCHI for NP0075762 ((+)-Sandrosaponin VI)

Structure for NP0075762 ((+)-Sandrosaponin VI)

3D Structure for NP0075762 ((+)-Sandrosaponin VI)