NP-MRD: Showing NP-Card for Azukisaponin I (NP0084971)

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Record Information

Version

2.0

Created at

2022-04-29 05:34:24 UTC

Updated at

2022-04-29 05:34:25 UTC

NP-MRD ID

NP0084971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azukisaponin I

Description

Azukisaponin I 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. Azukisaponin I is found in Vigna angularis . Based on a literature review very few articles have been published on Azukisaponin I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207342D          

 58 64  0  0  1  0            999 V2000
   -6.8724    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599    0.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6349    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2224    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2224   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0974   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5986   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3776   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2026   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4599   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6974   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1099   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6974   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3474   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3474   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3474   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1099   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8724   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 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
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 14 39  1  6  0  0  0
 14 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 10 43  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 46 56  1  0  0  0  0
 44 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  1  0  0  0
M  END

     RDKit          3D

123129  0  0  0  0  0  0  0  0999 V2000
    7.7865   -0.7386   -2.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3897   -1.5714   -1.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4207   -3.0175   -2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605   -1.2533   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -0.0874   -0.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6410    0.3900    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    1.5148   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.1329    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    1.0129    0.3853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5155    1.4501    0.5376 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2136    2.3150    1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    2.3051   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    2.5322   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0383   -0.6695   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207342D          

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M  END
> <DATABASE_ID>
NP0084971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,39+,40-,41+,42+/m0/s1

> <INCHI_KEY>
PPWWANBMWAQXLQ-TWGQJFIHSA-N

> <FORMULA>
C42H68O13

> <MOLECULAR_WEIGHT>
780.993

> <EXACT_MASS>
780.46599225

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.4353884918992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.9509330139999985

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.101798761373082

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4135826528942435

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687361

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
198.1168

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(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  O   UNK     0     -12.828   1.485   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.058   0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.518   0.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.748   1.485   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.208   1.485   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -10.518   2.818   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.748  -1.183   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.518  -2.516   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.748  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.886  -5.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.171  -6.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -2.048  -3.850   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.117  -6.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.572  -6.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.262  -2.516   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.074  -1.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.789  -1.990   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.112  -6.517   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      -4.358  -5.184   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.058  -2.516   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -12.828  -3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -14.368  -3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.138  -5.184   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -14.368  -6.517   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -16.678  -5.184   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -17.448  -6.517   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -17.448  -3.850   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -18.988  -3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -16.678  -2.516   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.448  -1.183   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -16.678   0.151   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -15.138  -2.516   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -12.828  -1.183   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -14.368  -1.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   39   40                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   40                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   37                                             
CONECT   29   28                                                            
CONECT   30   28   23   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   28   38                                                  
CONECT   38   37                                                            
CONECT   39   14                                                            
CONECT   40   14   19   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   10                                                       
CONECT   44    8   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   56                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   46                                                       
CONECT   57   44    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₈O₁₃

Average Mass

780.9930 Da

Monoisotopic Mass

780.46599 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(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,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(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

[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,39+,40-,41+,42+/m0/s1

InChI Key

PPWWANBMWAQXLQ-TWGQJFIHSA-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
Vigna angularis	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
Fatty acyl
Pyran
Hydroxy acid
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Primary 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	3.66	ALOGPS
logP	2.95	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	198.12 m³·mol⁻¹	ChemAxon
Polarizability	86.44 Å³	ChemAxon
Number of Rings	7	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

C00003504

Chemspider ID

103884627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102500449

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Azukisaponin I (NP0084971)

MOL for NP0084971 (Azukisaponin I)

3D MOL for NP0084971 (Azukisaponin I)

3D SDF for NP0084971 (Azukisaponin I)

3D-SDF for NP0084971 (Azukisaponin I)

PDB for NP0084971 (Azukisaponin I)

3D PDB for NP0084971 (Azukisaponin I)

SMILES for NP0084971 (Azukisaponin I)

INCHI for NP0084971 (Azukisaponin I)

Structure for NP0084971 (Azukisaponin I)

3D Structure for NP0084971 (Azukisaponin I)