NP-MRD: Showing NP-Card for Clematichinenoside AR (NP0137219)

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Record Information

Version

1.0

Created at

2022-05-30 16:45:34 UTC

Updated at

2022-05-30 16:45:34 UTC

NP-MRD ID

NP0137219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clematichinenoside AR

Description

Clematichinenoside AR 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. It was first documented in 2019 (PMID: 31678552). Based on a literature review a significant number of articles have been published on Clematichinenoside AR (PMID: 34775190) (PMID: 33151398) (PMID: 31785117) (PMID: 31408840).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305302218452D          

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M  END


  Mrv1652305302218452D          

125138  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0137219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3C(O)C(O)C(OC4COC(OC5C(O)C(C)OC(OC6C(O)C(O)COC6OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(CCC87C)C(=O)OC7OC(COC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8O)C(O)C(O)C7O)C6(C)C)C5O)C(O)C4O)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C82H134O43/c1-28-42(86)49(93)56(100)67(112-28)109-25-36-46(90)51(95)58(102)72(118-36)122-64-35(23-84)116-71(61(105)54(64)98)117-38-27-111-69(55(99)48(38)92)123-65-44(88)30(3)114-74(62(65)106)124-66-45(89)33(85)24-108-75(66)120-41-14-15-79(8)39(78(41,6)7)13-16-81(10)40(79)12-11-31-32-21-77(4,5)17-19-82(32,20-18-80(31,81)9)76(107)125-73-59(103)52(96)47(91)37(119-73)26-110-68-60(104)53(97)63(34(22-83)115-68)121-70-57(101)50(94)43(87)29(2)113-70/h11,28-30,32-75,83-106H,12-27H2,1-10H3

> <INCHI_KEY>
JFLCHMJGYAFQIU-UHFFFAOYSA-N

> <FORMULA>
C82H134O43

> <MOLECULAR_WEIGHT>
1807.931

> <EXACT_MASS>
1806.829882975

> <JCHEM_ACCEPTOR_COUNT>
42

> <JCHEM_ATOM_COUNT>
259

> <JCHEM_AVERAGE_POLARIZABILITY>
185.94542910079045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-{[3-({4-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
-5.438520041333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.824982239469758

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.46592896974628

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947203754519136

> <JCHEM_POLAR_SURFACE_AREA>
668.7300000000004

> <JCHEM_REFRACTIVITY>
408.80599999999953

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-{[3-({4-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-22         0                                  
HETATM    1  C   UNK     0      39.064   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      37.524   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      36.754   3.437   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      35.214   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      34.444   2.104   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      35.214   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.444  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      32.904  -0.564   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.134  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      30.594  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      29.824  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.594   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      32.134   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      29.824   2.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.594   3.437   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      28.284   2.104   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      27.514   3.437   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.974   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.204   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      23.664   2.104   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.894   3.437   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -0.206  11.439   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -0.976  12.773   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -0.206  14.107   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.976  15.440   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -2.516  15.440   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       1.334  14.107   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       2.104  15.440   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       1.334  16.774   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -0.206  16.774   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -0.976  18.108   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -2.516  18.108   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -0.206  19.442   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -0.976  20.775   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       1.334  19.442   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       2.104  20.775   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       2.104  18.108   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       3.644  18.108   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       2.104  12.773   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0       3.644  12.773   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       1.334  11.439   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0       2.104  10.106   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      23.664   4.771   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      22.894   6.105   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      25.204   4.771   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      25.974   6.105   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      27.514   0.770   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      28.284  -0.564   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      27.514  -1.897   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0      28.284  -3.231   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0      32.904  -3.231   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      32.134  -4.565   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      34.444  -3.231   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      35.214  -4.565   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0      35.214  -1.897   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0      36.754  -1.897   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0      34.444   4.771   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0      32.904   4.771   0.000  0.00  0.00           O+0
HETATM  122  C   UNK     0      35.214   6.105   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0      34.444   7.438   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0      36.754   6.105   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      37.524   7.438   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  124                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5  120                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8  118                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10  114                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12  111                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17  110                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19  108                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22  106                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24  104                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30  104                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   31   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41  101                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   50                                             
CONECT   44   43                                                            
CONECT   45   43   46  101                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   64                                             
CONECT   49   48                                                            
CONECT   50   48   43   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   64                                                  
CONECT   54   53   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   54   62   66                                             
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   48   53   65                                             
CONECT   65   64                                                            
CONECT   66   61   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   99                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   95                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   93                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   76   80   91                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   89                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   81   90                                                  
CONECT   90   89                                                            
CONECT   91   79   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   74   94                                                  
CONECT   94   93                                                            
CONECT   95   71   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97   69  100                                                  
CONECT  100   99                                                            
CONECT  101   45   40  102  103                                             
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104   29   23  105                                                  
CONECT  105  104                                                            
CONECT  106   21  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106   18  109                                                  
CONECT  109  108                                                            
CONECT  110   16  111                                                       
CONECT  111  110   11  112                                                  
CONECT  112  111  113                                                       
CONECT  113  112                                                            
CONECT  114    9  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116    7  119                                                  
CONECT  119  118                                                            
CONECT  120    4  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120  123  124                                                  
CONECT  123  122                                                            
CONECT  124  122    2  125                                                  
CONECT  125  124                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  276    0
END

View in JSmol

Synonyms

Value

Source

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-{[3-({4-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

HMDB

Chemical Formula

C₈₂H₁₃₄O₄₃

Average Mass

1807.9310 Da

Monoisotopic Mass

1806.82988 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3C(O)C(O)C(OC4COC(OC5C(O)C(C)OC(OC6C(O)C(O)COC6OC6CCC7(C)C(CCC8(C)C7CC=C7C9CC(C)(C)CCC9(CCC87C)C(=O)OC7OC(COC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8O)C(O)C(O)C7O)C6(C)C)C5O)C(O)C4O)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C82H134O43/c1-28-42(86)49(93)56(100)67(112-28)109-25-36-46(90)51(95)58(102)72(118-36)122-64-35(23-84)116-71(61(105)54(64)98)117-38-27-111-69(55(99)48(38)92)123-65-44(88)30(3)114-74(62(65)106)124-66-45(89)33(85)24-108-75(66)120-41-14-15-79(8)39(78(41,6)7)13-16-81(10)40(79)12-11-31-32-21-77(4,5)17-19-82(32,20-18-80(31,81)9)76(107)125-73-59(103)52(96)47(91)37(119-73)26-110-68-60(104)53(97)63(34(22-83)115-68)121-70-57(101)50(94)43(87)29(2)113-70/h11,28-30,32-75,83-106H,12-27H2,1-10H3

InChI Key

JFLCHMJGYAFQIU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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

External Links

HMDB ID

HMDB0250316

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

72960693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang XN, Xia WR, Liu JQ, Sun FY, Zhong ZJ, Liu LF, Xin GZ: Targeting tryptophan metabolism reveals Clematichinenoside AR alleviates triptolide-induced hepatotoxicity. J Pharm Biomed Anal. 2022 Jan 20;208:114461. doi: 10.1016/j.jpba.2021.114461. Epub 2021 Nov 4. [PubMed:34775190 ]
Diao Y: Clematichinenoside AR Alleviates Foam Cell Formation and the Inflammatory Response in Ox-LDL-Induced RAW264.7 Cells by Activating Autophagy. Inflammation. 2021 Apr;44(2):758-768. doi: 10.1007/s10753-020-01375-x. Epub 2020 Nov 5. [PubMed:33151398 ]
Feng J, Kong R, Xie L, Lu W, Zhang Y, Dong H, Jiang H: Clemaichinenoside protects renal tubular epithelial cells from hypoxia/reoxygenation injury in vitro through activating the Nrf2/HO-1 signalling pathway. Clin Exp Pharmacol Physiol. 2020 Mar;47(3):495-502. doi: 10.1111/1440-1681.13219. Epub 2019 Dec 22. [PubMed:31785117 ]
Song X, Li J, Wang Y, Zhou C, Zhang Z, Shen M, Xiang P, Zhang X, Zhao H, Yu L, Zuo L, Hu J: Clematichinenoside AR ameliorated spontaneous colitis in Il-10(-/-) mice associated with improving the intestinal barrier function and abnormal immune responses. Life Sci. 2019 Dec 15;239:117021. doi: 10.1016/j.lfs.2019.117021. Epub 2019 Oct 31. [PubMed:31678552 ]
Xiong Y, Ma Y, Kodithuwakku ND, Fang W, Liu L, Li F, Hu Y, Li Y: Protective effects of Clematichinenoside AR against inflammation and cytotoxicity induced by human tumor necrosis factor-alpha. Int Immunopharmacol. 2019 Oct;75:105563. doi: 10.1016/j.intimp.2019.04.010. Epub 2019 Aug 10. [PubMed:31408840 ]

Showing NP-Card for Clematichinenoside AR (NP0137219)

MOL for NP0137219 (Clematichinenoside AR)

3D MOL for NP0137219 (Clematichinenoside AR)

3D SDF for NP0137219 (Clematichinenoside AR)

3D-SDF for NP0137219 (Clematichinenoside AR)

PDB for NP0137219 (Clematichinenoside AR)

3D PDB for NP0137219 (Clematichinenoside AR)

SMILES for NP0137219 (Clematichinenoside AR)

INCHI for NP0137219 (Clematichinenoside AR)

Structure for NP0137219 (Clematichinenoside AR)

3D Structure for NP0137219 (Clematichinenoside AR)