NP-MRD: Showing NP-Card for (+)-Alternoside II (NP0080442)

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Record Information

Version

2.0

Created at

2022-04-29 01:27:57 UTC

Updated at

2022-04-29 01:27:57 UTC

NP-MRD ID

NP0080442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Alternoside II

Description

Alternoside II 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. (+)-Alternoside II is found in Gymnema sylvestre . Based on a literature review very few articles have been published on Alternoside II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203272D          

 70 77  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  0  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
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    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    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  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306    1.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    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  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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  4 14  1  0  0  0  0
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 26 30  1  6  0  0  0
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 34 50  1  1  0  0  0
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 51 52  2  0  0  0  0
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 23 54  1  6  0  0  0
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  4 56  1  6  0  0  0
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  3 68  1  1  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
M  END

     RDKit          3D

150157  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292203272D          

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M  END
> <DATABASE_ID>
NP0080442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@]23[C@@H](O)CC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@@H]3OC(C)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H80O20/c1-21-31(54)33(56)35(58)42(65-21)64-20-50-24(16-45(3,4)17-28(50)53)23-10-11-27-47(7)14-13-29(46(5,6)26(47)12-15-48(27,8)49(23,9)18-30(50)66-22(2)52)68-44-38(61)39(37(60)40(70-44)41(62)63)69-43-36(59)34(57)32(55)25(19-51)67-43/h10,21,24-40,42-44,51,53-61H,11-20H2,1-9H3,(H,62,63)/t21-,24-,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,42+,43-,44+,47-,48+,49+,50+/m0/s1

> <INCHI_KEY>
YLNAEGVSWMIJOI-PGKLCROISA-N

> <FORMULA>
C50H80O20

> <MOLECULAR_WEIGHT>
1001.17

> <EXACT_MASS>
1000.524294976

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
105.21671405032981

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.1565505216666664

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.806873858003687

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.43988684816571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764959532144266

> <JCHEM_POLAR_SURFACE_AREA>
321.28000000000003

> <JCHEM_REFRACTIVITY>
241.42810000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <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      11.344  -0.564   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   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   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       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.494   6.105   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.804   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   3.437   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  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.366  -7.232   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.136  -8.566   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.424   4.771   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.734   6.105   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.114   8.772   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      12.751   2.730   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
CONECT    1    2    6   69   70                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5   14   56                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   20   55                                             
CONECT   12   11    7   13   19                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   10   24   54                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   51                                                  
CONECT   34   33   35   50                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49                                                       
CONECT   49   48                                                            
CONECT   50   34                                                            
CONECT   51   33   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   23                                                            
CONECT   55   11                                                            
CONECT   56    4   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   67                                                  
CONECT   60   59   61   66                                                  
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62                                                            
CONECT   65   61                                                            
CONECT   66   60                                                            
CONECT   67   59                                                            
CONECT   68    3                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₀O₂₀

Average Mass

1001.1700 Da

Monoisotopic Mass

1000.52429 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8S,8aS,9S,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@]23[C@@H](O)CC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@@H]3OC(C)=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C50H80O20/c1-21-31(54)33(56)35(58)42(65-21)64-20-50-24(16-45(3,4)17-28(50)53)23-10-11-27-47(7)14-13-29(46(5,6)26(47)12-15-48(27,8)49(23,9)18-30(50)66-22(2)52)68-44-38(61)39(37(60)40(70-44)41(62)63)69-43-36(59)34(57)32(55)25(19-51)67-43/h10,21,24-40,42-44,51,53-61H,11-20H2,1-9H3,(H,62,63)/t21-,24-,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,42+,43-,44+,47-,48+,49+,50+/m0/s1

InChI Key

YLNAEGVSWMIJOI-PGKLCROISA-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
Gymnema sylvestre	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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Hydroxy acid
Oxane
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	1.79	ALOGPS
logP	0.16	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	321.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	241.43 m³·mol⁻¹	ChemAxon
Polarizability	105.22 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

C00045632

Chemspider ID

16737503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20055729

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Alternoside II (NP0080442)

MOL for NP0080442 ((+)-Alternoside II)

3D MOL for NP0080442 ((+)-Alternoside II)

3D SDF for NP0080442 ((+)-Alternoside II)

3D-SDF for NP0080442 ((+)-Alternoside II)

PDB for NP0080442 ((+)-Alternoside II)

3D PDB for NP0080442 ((+)-Alternoside II)

SMILES for NP0080442 ((+)-Alternoside II)

INCHI for NP0080442 ((+)-Alternoside II)

Structure for NP0080442 ((+)-Alternoside II)

3D Structure for NP0080442 ((+)-Alternoside II)