NP-MRD: Showing NP-Card for Pulchinenoside E2 (NP0140680)

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Record Information

Version

2.0

Created at

2022-06-29 21:46:29 UTC

Updated at

2022-06-29 21:46:29 UTC

NP-MRD ID

NP0140680

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pulchinenoside E2

Description

Oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside] belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Pulchinenoside E2 is found in Anemone chinensis. Based on a literature review a small amount of articles have been published on oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223462D          

 74 82  0  0  1  0            999 V2000
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.5020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1520    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9770    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3895    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.1520    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7395    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2645    0.4125    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
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  2  7  1  0  0  0  0
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 31 45  1  6  0  0  0
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 54 72  1  1  0  0  0
 53 73  1  6  0  0  0
  3 74  1  1  0  0  0
M  END

     RDKit          3D

160168  0  0  0  0  0  0  0  0999 V2000
    2.5506    2.4906   -2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    1.2065   -2.3633 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0677    2.3857    1.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2431   -2.1945    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0855   -0.2658   -1.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8611    2.3310   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306292223462D          

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 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 34 42  1  1  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 31 45  1  6  0  0  0
 26 46  1  1  0  0  0
 19 47  1  1  0  0  0
 11 48  1  1  0  0  0
 10 49  1  1  0  0  0
  5 50  1  6  0  0  0
  4 51  1  6  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  1  0  0  0
 58 59  1  0  0  0  0
 55 60  1  6  0  0  0
 61 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 66  1  0  0  0  0
 65 67  1  6  0  0  0
 67 68  1  0  0  0  0
 64 69  1  1  0  0  0
 63 70  1  6  0  0  0
 62 71  1  1  0  0  0
 54 72  1  1  0  0  0
 53 73  1  6  0  0  0
  3 74  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140680

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O21/c1-23-32(57)41(73-44-38(63)36(61)40(28(21-55)70-44)72-43-37(62)35(60)34(59)27(20-54)69-43)39(64)45(68-23)74-42-33(58)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,47(65)66)18-16-51(24,52)7/h9,23,25-46,54-64H,10-22H2,1-8H3,(H,65,66)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1

> <INCHI_KEY>
VDRZQZWUCOHKED-BXROMGGZSA-N

> <FORMULA>
C53H86O21

> <MOLECULAR_WEIGHT>
1059.25

> <EXACT_MASS>
1058.566159789

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
114.12396686981961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,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}-3,5-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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.1887357593333332

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.773177708877641

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259151948406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752014047

> <JCHEM_POLAR_SURFACE_AREA>
333.66999999999996

> <JCHEM_REFRACTIVITY>
255.77150000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,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}-3,5-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-carboxylic acid

> <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      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      22.894   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      23.664   4.771   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.204   4.771   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.974   3.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.204   2.104   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      23.664   2.104   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      25.974   0.770   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      25.204  -0.564   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      27.514   3.437   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      28.284   4.771   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.824   4.771   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      30.594   6.105   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      29.824   7.438   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      28.284   7.438   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      27.514   6.105   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      27.514   8.772   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      28.284  10.106   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      30.594   8.772   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      32.134   6.105   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      30.594   3.437   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      25.974   6.105   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      22.894   6.105   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   74                                                  
CONECT    4    3    5   51                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27   47                                             
CONECT   20   19   21   24                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31   46                                             
CONECT   27   26   19   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   26   32   45                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39   42                                             
CONECT   35   34   30   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40   41                                             
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   37                                                            
CONECT   41   37                                                            
CONECT   42   34   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   31                                                            
CONECT   46   26                                                            
CONECT   47   19                                                            
CONECT   48   11                                                            
CONECT   49   10                                                            
CONECT   50    5                                                            
CONECT   51    4   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   73                                                  
CONECT   54   53   55   72                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56   59                                                       
CONECT   59   58                                                            
CONECT   60   55   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   71                                                  
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67                                                            
CONECT   69   64                                                            
CONECT   70   63                                                            
CONECT   71   62                                                            
CONECT   72   54                                                            
CONECT   73   53                                                            
CONECT   74    3                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END

View in JSmol

Synonyms

Value	Source
Oleanolate 3-O-[O-b-D-glucopyranosyl-(1->4)-O-b-D-glucopyranosyl-(1->3)-O-a-L-rhamnopyranosyl-(1->2)-a-L-arabinopyranoside]	Generator
Oleanolate 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]	Generator
Oleanolate 3-O-[O-β-D-glucopyranosyl-(1->4)-O-β-D-glucopyranosyl-(1->3)-O-α-L-rhamnopyranosyl-(1->2)-α-L-arabinopyranoside]	Generator
Oleanolic acid 3-O-[O-b-D-glucopyranosyl-(1->4)-O-b-D-glucopyranosyl-(1->3)-O-a-L-rhamnopyranosyl-(1->2)-a-L-arabinopyranoside]	Generator
Oleanolic acid 3-O-[O-β-D-glucopyranosyl-(1->4)-O-β-D-glucopyranosyl-(1->3)-O-α-L-rhamnopyranosyl-(1->2)-α-L-arabinopyranoside]	Generator

Chemical Formula

C₅₃H₈₆O₂₁

Average Mass

1059.2500 Da

Monoisotopic Mass

1058.56616 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)CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C53H86O21/c1-23-32(57)41(73-44-38(63)36(61)40(28(21-55)70-44)72-43-37(62)35(60)34(59)27(20-54)69-43)39(64)45(68-23)74-42-33(58)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,47(65)66)18-16-51(24,52)7/h9,23,25-46,54-64H,10-22H2,1-8H3,(H,65,66)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1

InChI Key

VDRZQZWUCOHKED-BXROMGGZSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Anemone chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

tetrasaccharide derivative (CHEBI:66818 )
triterpenoid saponin (CHEBI:66818 )
pentacyclic triterpenoid (CHEBI:66818 )

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

9941301

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11766614

PDB ID

Not Available

ChEBI ID

66818

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pulchinenoside E2 (NP0140680)

MOL for NP0140680 (Pulchinenoside E2)

3D MOL for NP0140680 (Pulchinenoside E2)

3D SDF for NP0140680 (Pulchinenoside E2)

3D-SDF for NP0140680 (Pulchinenoside E2)

PDB for NP0140680 (Pulchinenoside E2)

3D PDB for NP0140680 (Pulchinenoside E2)

SMILES for NP0140680 (Pulchinenoside E2)

INCHI for NP0140680 (Pulchinenoside E2)

Structure for NP0140680 (Pulchinenoside E2)

3D Structure for NP0140680 (Pulchinenoside E2)