NP-MRD: Showing NP-Card for Sophoraflavoside I (NP0072339)

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Record Information

Version

1.0

Created at

2022-04-28 17:41:47 UTC

Updated at

2022-04-28 17:41:47 UTC

NP-MRD ID

NP0072339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sophoraflavoside I

Description

(2R,3R,4R,5S,6R)-6-{[(3R,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-{[(2S,3S,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 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. Sophoraflavoside I is found in Sophora koreensis and Sophora flavescens Ait. . It was first documented in 2022 (PMID: 35489815). Based on a literature review a significant number of articles have been published on (2R,3R,4R,5S,6R)-6-{[(3R,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-{[(2S,3S,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid (PMID: 35489814) (PMID: 35489813) (PMID: 35489812) (PMID: 35489811).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219412D          

 86 95  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

182191  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282219412D          

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    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7270    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895    4.6993    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
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M  END
> <DATABASE_ID>
NP0072339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H96O27/c1-23-33(64)37(68)42(73)49(78-23)85-46-39(70)36(67)28(20-61)80-52(46)86-47-41(72)40(71)44(48(75)76)83-53(47)81-31-12-13-56(5)29(57(31,6)22-62)11-14-59(8)30(56)10-9-24-25-17-54(2,3)18-32(55(25,4)15-16-58(24,59)7)82-51-45(34(65)26(63)21-77-51)84-50-43(74)38(69)35(66)27(19-60)79-50/h9,23,25-47,49-53,60-74H,10-22H2,1-8H3,(H,75,76)/t23-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42+,43-,44-,45+,46-,47+,49-,50-,51+,52+,53-,55-,56+,57-,58-,59-/m1/s1

> <INCHI_KEY>
NNGGKPPIYXIFNV-XWHQLNTHSA-N

> <FORMULA>
C59H96O27

> <MOLECULAR_WEIGHT>
1237.39

> <EXACT_MASS>
1236.613897831

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
128.73295099609044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
-1.9651001710000011

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.909741611776308

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3178957721903326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.679574973047444

> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001

> <JCHEM_REFRACTIVITY>
289.6252

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-{[(3R,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-{[(2S,3S,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic 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  -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  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.676  -3.231   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.136   4.771   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.366   6.105   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.136   7.438   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.676   7.438   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.446   6.105   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.676   4.771   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.986   6.105   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.446   8.772   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.366   8.772   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      14.424   2.104   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      13.654   6.105   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      13.654   8.772   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.424  10.106   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      15.964  10.106   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.734   8.772   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      15.964   7.438   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      18.274   8.772   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      19.044   7.438   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      16.734  11.439   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      13.654  11.439   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      12.114   8.772   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
CONECT    1    2    6   85   86                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5   14   63                                             
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   19                                                  
CONECT   11   10   12   16   62                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   61                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   58                                                  
CONECT   31   30   32   57                                                  
CONECT   32   31   33   56                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   37                                                            
CONECT   45   36   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   48                                                            
CONECT   55   47                                                            
CONECT   56   32                                                            
CONECT   57   31                                                            
CONECT   58   30   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   19                                                            
CONECT   62   11                                                            
CONECT   63    4                                                            
CONECT   64    3   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   73                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71   68                                                            
CONECT   72   67                                                            
CONECT   73   66   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76   84                                                  
CONECT   76   75   77   83                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   74                                                       
CONECT   80   78   81                                                       
CONECT   81   80                                                            
CONECT   82   77                                                            
CONECT   83   76                                                            
CONECT   84   75                                                            
CONECT   85    1                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Value

Source

(2R,3R,4R,5S,6R)-6-{[(3R,4S,4ar,6ar,6BS,8ar,9R,12as,14ar,14BR)-9-{[(2S,3S,4R,5R)-4,5-dihydroxy-3-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate

Generator

Chemical Formula

C₅₉H₉₆O₂₇

Average Mass

1237.3900 Da

Monoisotopic Mass

1236.61390 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C(O)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C59H96O27/c1-23-33(64)37(68)42(73)49(78-23)85-46-39(70)36(67)28(20-61)80-52(46)86-47-41(72)40(71)44(48(75)76)83-53(47)81-31-12-13-56(5)29(57(31,6)22-62)11-14-59(8)30(56)10-9-24-25-17-54(2,3)18-32(55(25,4)15-16-58(24,59)7)82-51-45(34(65)26(63)21-77-51)84-50-43(74)38(69)35(66)27(19-60)79-50/h9,23,25-47,49-53,60-74H,10-22H2,1-8H3,(H,75,76)/t23-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42+,43-,44-,45+,46-,47+,49-,50-,51+,52+,53-,55-,56+,57-,58-,59-/m1/s1

InChI Key

NNGGKPPIYXIFNV-XWHQLNTHSA-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
Echinosophora koreensis	Plant	KNApSAcK
Sophora flavescens Ait.	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
Oligosaccharide
Steroid
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	0.46	ALOGPS
logP	-2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	433.05 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	289.63 m³·mol⁻¹	ChemAxon
Polarizability	128.73 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154497481

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Z, Ye X, Zhang Z, Zhao Q, Xiang Y, Xu N, Wang Q, Pan Y, Guo X, Wang Z: Genetic diversity and selection signatures of four indigenous pig breeds from eastern China. Anim Genet. 2022 Apr 30. doi: 10.1111/age.13208. [PubMed:35489815 ]
Wu A, Fahey MT, Cui D, El-Behesy B, Story DA: An evaluation of the outcome metric 'days alive and at home' in older patients after hip fracture surgery. Anaesthesia. 2022 Apr 30. doi: 10.1111/anae.15742. [PubMed:35489814 ]
Martinez-Pizarro S: Prolotherapy with dextrose to reduce pain in osteoarthritis of the knee. Reumatol Clin (Engl Ed). 2022 Apr;18(4):251-252. doi: 10.1016/j.reumae.2020.08.002. Epub 2021 Apr 5. [PubMed:35489813 ]
Gryspeerdt E, Mutluoglu M, Rummens S, Van Wambeke P, Peers K: Wasting of the hand is not fate! A case of missed true neurogenic thoracic outlet syndrome. Reumatol Clin (Engl Ed). 2022 Apr;18(4):249-250. doi: 10.1016/j.reumae.2021.05.005. [PubMed:35489812 ]
Tezcan ME, Volkan O, Mercan R, Sen N, Yilmaz-Oner S: Familial mediterranean fever patients may have unmet needs for the treatments of exertional leg pain and enthesitis. Reumatol Clin (Engl Ed). 2022 Apr;18(4):227-230. doi: 10.1016/j.reumae.2021.02.009. [PubMed:35489811 ]

Showing NP-Card for Sophoraflavoside I (NP0072339)

MOL for NP0072339 (Sophoraflavoside I)

3D MOL for NP0072339 (Sophoraflavoside I)

3D SDF for NP0072339 (Sophoraflavoside I)

3D-SDF for NP0072339 (Sophoraflavoside I)

PDB for NP0072339 (Sophoraflavoside I)

3D PDB for NP0072339 (Sophoraflavoside I)

SMILES for NP0072339 (Sophoraflavoside I)

INCHI for NP0072339 (Sophoraflavoside I)

Structure for NP0072339 (Sophoraflavoside I)

3D Structure for NP0072339 (Sophoraflavoside I)