NP-MRD: Showing NP-Card for Ciwujianoside E (NP0140681)

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Record Information

Version

1.0

Created at

2022-06-29 21:46:32 UTC

Updated at

2022-06-29 21:46:32 UTC

NP-MRD ID

NP0140681

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ciwujianoside E

Description

Ciwujianoside E belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Ciwujianoside E is found in Eleutherococcus senticosus and Guaiacum officinale. It was first documented in 2009 (PMID: 19721265). Based on a literature review a small amount of articles have been published on Ciwujianoside E (PMID: 33605281) (PMID: 31121888) (PMID: 19456116).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223462D          

 51 57  0  0  1  0            999 V2000
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  2  1  1  6  0  0  0
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  5 49  1  6  0  0  0
  4 50  1  6  0  0  0
  3 51  1  1  0  0  0
M  END

     RDKit          3D

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    8.4051   -1.9632    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  6
 17 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  6
 48 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 50  1  0
 50 51  1  0
 51  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
  5  6  1  6
  6  8  1  0
  6  7  2  0
 45 42  1  0
 42 43  1  0
 42 44  1  0
 32 40  1  0
 40 41  1  0
 40 38  1  0
 38 39  1  0
 38 36  1  0
 36 37  1  0
 36 34  1  0
 23 30  1  0
 42 21  1  0
 16 17  1  0
 11 13  1  0
 11 48  1  0
  5 50  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 34 87  1  6
 32 86  1  1
 30 85  1  1
 28 83  1  1
 29 84  1  0
 26 81  1  1
 27 82  1  0
 25 79  1  0
 25 80  1  0
 23 78  1  1
 21 77  1  1
 20 75  1  0
 20 76  1  0
 19 73  1  0
 19 74  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
 45103  1  1
 46104  1  0
 46105  1  0
 47106  1  0
 47107  1  0
 49108  1  0
 49109  1  0
 49110  1  0
 16 69  1  1
 15 67  1  0
 15 68  1  0
 14 66  1  0
 50111  1  6
 51112  1  0
 51113  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
  8 58  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 40 95  1  6
 41 96  1  0
 38 93  1  6
 39 94  1  0
 36 91  1  1
 37 92  1  0
M  END


  Mrv1652306292223462D          

 51 57  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
    8.9645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 31 44  1  6  0  0  0
 26 45  1  1  0  0  0
 19 46  1  1  0  0  0
 11 47  1  1  0  0  0
 10 48  1  1  0  0  0
  5 49  1  6  0  0  0
  4 50  1  6  0  0  0
  3 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140681

> <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)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O11/c1-20-10-15-40(35(46)47)17-16-38(6)22(23(40)18-20)8-9-26-37(5)13-12-27(36(3,4)25(37)11-14-39(26,38)7)50-34-32(29(43)24(41)19-48-34)51-33-31(45)30(44)28(42)21(2)49-33/h8,21,23-34,41-45H,1,9-19H2,2-7H3,(H,46,47)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
AGKHJTRNGBZWDZ-CUZSZSPKSA-N

> <FORMULA>
C40H62O11

> <MOLECULAR_WEIGHT>
718.925

> <EXACT_MASS>
718.429212816

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.0747557677496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-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>
3.73

> <JCHEM_LOGP>
4.082714119666668

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.127001073995615

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6910087946703385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458794903

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
186.2473000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-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  -1.897   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   51  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   51                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12   47                                                  
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   46                                             
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   45                                             
CONECT   27   26   19   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   26   32   44                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40   41                                             
CONECT   35   34   30   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   34   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   31                                                            
CONECT   45   26                                                            
CONECT   46   19                                                            
CONECT   47   11                                                            
CONECT   48   10                                                            
CONECT   49    5                                                            
CONECT   50    4                                                            
CONECT   51    3                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₁

Average Mass

718.9250 Da

Monoisotopic Mass

718.42921 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)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C40H62O11/c1-20-10-15-40(35(46)47)17-16-38(6)22(23(40)18-20)8-9-26-37(5)13-12-27(36(3,4)25(37)11-14-39(26,38)7)50-34-32(29(43)24(41)19-48-34)51-33-31(45)30(44)28(42)21(2)49-33/h8,21,23-34,41-45H,1,9-19H2,2-7H3,(H,46,47)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38+,39+,40-/m0/s1

InChI Key

AGKHJTRNGBZWDZ-CUZSZSPKSA-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
Eleutherococcus senticosus	LOTUS Database	35616633
Guaiacum officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
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

10252136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21626484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu Y, Wang Z, Wang C, Si H, Yu H, Li L, Fu S, Tan L, Li P, Liu J, Zhao Y: Comprehensive phytochemical analysis and sedative-hypnotic activity of two Acanthopanax species leaves. Food Funct. 2021 Mar 15;12(5):2292-2311. doi: 10.1039/d0fo02814b. [PubMed:33605281 ]
Yamauchi Y, Ge YW, Yoshimatsu K, Komastu K, Kuboyama T, Yang X, Tohda C: Memory Enhancement by Oral Administration of Extract of Eleutherococcus senticosus Leaves and Active Compounds Transferred in the Brain. Nutrients. 2019 May 22;11(5). pii: nu11051142. doi: 10.3390/nu11051142. [PubMed:31121888 ]
Hu HB, Zheng XD, Cao H, Guo XQ, Hu HS: Triterpenoid saponins from the stem bark of Acanthopanax brachypus HARMS. Chem Pharm Bull (Tokyo). 2009 Sep;57(9):1000-3. doi: 10.1248/cpb.57.1000. [PubMed:19721265 ]
Kougan GB, Miyamoto T, Mirjolet JF, Duchamp O, Sondengam BL, Lacaille-Dubois MA: Arboreasides A-E, triterpene saponins from the bark of Cussonia arborea. J Nat Prod. 2009 Jun;72(6):1081-6. doi: 10.1021/np8008094. [PubMed:19456116 ]

Showing NP-Card for Ciwujianoside E (NP0140681)

MOL for NP0140681 (Ciwujianoside E)

3D MOL for NP0140681 (Ciwujianoside E)

3D SDF for NP0140681 (Ciwujianoside E)

3D-SDF for NP0140681 (Ciwujianoside E)

PDB for NP0140681 (Ciwujianoside E)

3D PDB for NP0140681 (Ciwujianoside E)

SMILES for NP0140681 (Ciwujianoside E)

INCHI for NP0140681 (Ciwujianoside E)

Structure for NP0140681 (Ciwujianoside E)

3D Structure for NP0140681 (Ciwujianoside E)