NP-MRD: Showing NP-Card for Clematiunicinoside E (NP0140656)

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Record Information

Version

2.0

Created at

2022-06-29 21:45:13 UTC

Updated at

2022-06-29 21:45:13 UTC

NP-MRD ID

NP0140656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clematiunicinoside E

Description

Clematiunicinoside E 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. Clematiunicinoside E is found in Clematis chinensis. Based on a literature review very few articles have been published on Clematiunicinoside E.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306292223452D          

115127  0  0  1  0            999 V2000
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M  END


  Mrv1652306292223452D          

115127  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0140656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C76H124O39/c1-27-40(81)46(87)52(93)64(103-27)111-58-33(22-78)106-62(55(96)49(58)90)101-25-35-44(85)48(89)54(95)67(109-35)115-70(99)76-18-16-71(3,4)20-30(76)29-10-11-38-73(7)14-13-39(72(5,6)37(73)12-15-75(38,9)74(29,8)17-19-76)110-69-61(42(83)31(80)24-100-69)114-68-57(98)60(41(82)28(2)104-68)113-63-51(92)45(86)36(26-102-63)108-65-56(97)50(91)59(34(23-79)107-65)112-66-53(94)47(88)43(84)32(21-77)105-66/h10,27-28,30-69,77-98H,11-26H2,1-9H3/t27-,28-,30-,31-,32+,33+,34+,35+,36+,37-,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,73-,74+,75+,76-/m0/s1

> <INCHI_KEY>
FICAKDVNAHFTMY-JYHFIEJESA-N

> <FORMULA>
C76H124O39

> <MOLECULAR_WEIGHT>
1661.789

> <EXACT_MASS>
1660.771974173

> <JCHEM_ACCEPTOR_COUNT>
38

> <JCHEM_ATOM_COUNT>
239

> <JCHEM_AVERAGE_POLARIZABILITY>
171.65548945134998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-4.714594362333338

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.875759732103377

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507993429250627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854875750203444

> <JCHEM_POLAR_SURFACE_AREA>
609.8100000000003

> <JCHEM_REFRACTIVITY>
377.9363999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.278 -15.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.048 -17.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.278 -18.520   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.048 -19.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.588 -19.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.358 -18.520   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.588 -17.187   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.898 -18.520   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668 -17.187   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.898 -15.853   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668 -14.519   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.208 -14.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.978 -15.853   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.208 -17.187   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.978 -18.520   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -10.518 -15.853   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.978 -13.186   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.208 -11.852   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.978 -10.518   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.518 -10.518   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.288  -9.185   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.518  -7.851   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.978  -7.851   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.208  -9.185   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.208  -6.517   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.422  -2.516   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.962  -2.516   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.732  -1.183   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.962   0.151   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.422   0.151   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.652  -1.183   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.732   1.485   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.272  -1.183   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.732  -3.850   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.272  -3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.042  -5.184   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.582  -5.184   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.352  -3.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.582  -2.516   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.042  -2.516   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      13.352  -1.183   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      14.892  -3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      13.352  -6.517   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      14.892  -6.517   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.662  -7.851   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.202  -7.851   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.972  -6.517   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.202  -5.184   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      15.662  -5.184   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      19.512  -6.517   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      20.282  -5.184   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      19.512  -3.850   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      20.282  -2.516   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      21.822  -2.516   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.592  -3.850   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      21.822  -5.184   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      24.132  -3.850   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      24.902  -5.184   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      22.592  -1.183   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      24.132  -1.183   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      24.902   0.151   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      26.442   0.151   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      27.212  -1.183   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      26.442  -2.516   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      24.902  -2.516   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      27.212  -3.850   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      28.752  -3.850   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      28.752  -1.183   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      27.212   1.485   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      24.132   1.485   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      19.512  -1.183   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      17.972  -3.850   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      17.972  -9.185   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      14.892  -9.185   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      10.272  -6.517   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -7.492  -0.977   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      -8.744  -1.700   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      -2.979  -6.715   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0     -11.288  -6.517   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -12.828  -9.185   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -11.288 -11.852   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      -4.358 -15.853   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      -3.588 -14.519   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -4.358 -21.188   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -1.278 -21.188   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       0.262 -18.520   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4  115                                                  
CONECT    4    3    5  114                                                  
CONECT    5    4    6  113                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11  111                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21  110                                                  
CONECT   21   20   22  109                                                  
CONECT   22   21   23  108                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29  100  104                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36  107                                             
CONECT   32   31   33  100                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   31   37   99                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   35   41   98                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   39   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   51                                                            
CONECT   55   50                                                            
CONECT   56   49   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   97                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61                                                            
CONECT   64   60                                                            
CONECT   65   59   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   96                                                  
CONECT   68   67   69   95                                                  
CONECT   69   68   70   72                                                  
CONECT   70   69   71                                                       
CONECT   71   70   66                                                       
CONECT   72   69   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   94                                                  
CONECT   75   74   76   93                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77   73                                                       
CONECT   79   77   80                                                       
CONECT   80   79                                                            
CONECT   81   76   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84   92                                                  
CONECT   84   83   85   91                                                  
CONECT   85   84   86   90                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86   82                                                       
CONECT   88   86   89                                                       
CONECT   89   88                                                            
CONECT   90   85                                                            
CONECT   91   84                                                            
CONECT   92   83                                                            
CONECT   93   75                                                            
CONECT   94   74                                                            
CONECT   95   68                                                            
CONECT   96   67                                                            
CONECT   97   58                                                            
CONECT   98   40                                                            
CONECT   99   36                                                            
CONECT  100   32   28  101                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103  105  106                                             
CONECT  103  102  104                                                       
CONECT  104  103   28                                                       
CONECT  105  102                                                            
CONECT  106  102                                                            
CONECT  107   31                                                            
CONECT  108   22                                                            
CONECT  109   21                                                            
CONECT  110   20                                                            
CONECT  111   10  112                                                       
CONECT  112  111                                                            
CONECT  113    5                                                            
CONECT  114    4                                                            
CONECT  115    3                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  254    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₆H₁₂₄O₃₉

Average Mass

1661.7890 Da

Monoisotopic Mass

1660.77197 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C76H124O39/c1-27-40(81)46(87)52(93)64(103-27)111-58-33(22-78)106-62(55(96)49(58)90)101-25-35-44(85)48(89)54(95)67(109-35)115-70(99)76-18-16-71(3,4)20-30(76)29-10-11-38-73(7)14-13-39(72(5,6)37(73)12-15-75(38,9)74(29,8)17-19-76)110-69-61(42(83)31(80)24-100-69)114-68-57(98)60(41(82)28(2)104-68)113-63-51(92)45(86)36(26-102-63)108-65-56(97)50(91)59(34(23-79)107-65)112-66-53(94)47(88)43(84)32(21-77)105-66/h10,27-28,30-69,77-98H,11-26H2,1-9H3/t27-,28-,30-,31-,32+,33+,34+,35+,36+,37-,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,73-,74+,75+,76-/m0/s1

InChI Key

FICAKDVNAHFTMY-JYHFIEJESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clematis chinensis	LOTUS Database	35616633

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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10166652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11994185

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Clematiunicinoside E (NP0140656)

MOL for NP0140656 (Clematiunicinoside E)

3D MOL for NP0140656 (Clematiunicinoside E)

3D SDF for NP0140656 (Clematiunicinoside E)

3D-SDF for NP0140656 (Clematiunicinoside E)

PDB for NP0140656 (Clematiunicinoside E)

3D PDB for NP0140656 (Clematiunicinoside E)

SMILES for NP0140656 (Clematiunicinoside E)

INCHI for NP0140656 (Clematiunicinoside E)

Structure for NP0140656 (Clematiunicinoside E)

3D Structure for NP0140656 (Clematiunicinoside E)