NP-MRD: Showing NP-Card for patriridoside E (NP0037004)

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Record Information

Version

2.0

Created at

2021-06-20 20:01:55 UTC

Updated at

2021-06-30 00:08:58 UTC

NP-MRD ID

NP0037004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

patriridoside E

Provided By

JEOL Database JEOL Logo

Description

Patriridoside E belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. patriridoside E is found in Patrinia scabra. patriridoside E was first documented in 2012 (Li, N., et al.). Based on a literature review very few articles have been published on Patriridoside E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122013D          

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M  END

     RDKit          3D

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  Mrv1652306202122013D          

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  8 32  1  1  0  0  0
  8  9  1  0  0  0  0
  8  2  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 14 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 19  1  0  0  0  0
 19 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  5  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  1  0  0  0  0
 11 13  1  6  0  0  0
  7 31  1  6  0  0  0
 11 12  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  2 28  1  1  0  0  0
 14 40  1  1  0  0  0
 19 45  1  6  0  0  0
 20 46  1  0  0  0  0
 21 47  1  1  0  0  0
 22 48  1  0  0  0  0
 23 49  1  6  0  0  0
 24 50  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 16 41  1  1  0  0  0
 18 44  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2([H])C([H])([H])OC(=O)[C@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O8/c1-7-8-3-4-16(2,9(8)6-22-14(7)21)24-15-13(20)12(19)11(18)10(5-17)23-15/h7-13,15,17-20H,3-6H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16-/m1/s1

> <INCHI_KEY>
HKMDHBXRMZEVHY-CFWSZCEDSA-N

> <FORMULA>
C16H26O8

> <MOLECULAR_WEIGHT>
346.376

> <EXACT_MASS>
346.162767797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.76226125287979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,4aS,7R,7aR)-4,7-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydrocyclopenta[c]pyran-3-one

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-1.0654798433333341

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199933742005605

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21016138058611

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083673469839

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
79.92480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,4aS,7R,7aR)-4,7-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydrocyclopenta[c]pyran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.4786   -2.6000    4.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.7547    3.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1376   -2.0456    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -2.7500    1.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.4108    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.6614    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.5310    2.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1792   -1.9780    3.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6015   -1.1816    4.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.1664    4.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -0.8413    2.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9894   -1.8570    3.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    0.2034    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -0.1673    0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6576   -1.1649    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -1.5424   -1.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8487   -2.6819   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -3.7715   -0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -0.3416   -1.9881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7242   -0.6833   -3.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.8087   -1.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5171    1.9669   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.1199    0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1287    2.1305    0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -2.3701    5.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -3.6705    4.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -2.4105    4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.7034    3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    0.2689    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.3841    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -2.4273    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -3.0459    3.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.6849    5.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.8592    5.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    0.1224    4.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.7551    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.3418    3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -2.4396    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -2.5757    3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -0.5224    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -1.9340   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -3.0490   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.3655   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -3.3962   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.0078   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    0.1664   -3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    0.5660   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    2.7014   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.5476   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    2.1967    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8 32  1  1
  8  9  1  0
  8  2  1  0
  7  6  1  0
  6  5  1  0
 14 23  1  0
 23 21  1  0
 21 19  1  0
 19 16  1  0
 16 15  1  0
 15 14  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
  5  3  1  0
 17 18  1  0
  3  2  1  0
 14 13  1  0
 11 13  1  6
  7 31  1  6
 11 12  1  0
  3  4  2  0
  2  1  1  0
 16 17  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
  6 29  1  0
  6 30  1  0
  2 28  1  1
 14 40  1  1
 19 45  1  6
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 17 42  1  0
 17 43  1  0
 16 41  1  1
 18 44  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.479  -2.600   4.319  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.694  -1.755   3.314  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.138  -2.046   1.890  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.097  -2.750   1.602  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.413  -1.411   0.931  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.252  -0.661   1.331  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.372  -1.531   2.227  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.179  -1.978   3.471  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.602  -1.182   4.656  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.354  -0.166   4.043  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.897  -0.841   2.774  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.989  -1.857   3.160  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.377   0.203   1.926  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.243  -0.167   0.844  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.658  -1.165   0.013  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.528  -1.542  -1.075  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.849  -2.682  -1.842  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.598  -3.772  -0.950  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.805  -0.342  -1.988  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.724  -0.683  -3.026  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.386   0.809  -1.164  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.517   1.967  -2.003  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.495   1.120   0.035  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.129   2.131   0.834  0.00  0.00           O+0
HETATM   25  H   UNK     0       3.183  -2.370   5.348  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.319  -3.671   4.149  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.554  -2.410   4.231  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.950  -0.703   3.504  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.575   0.269   1.812  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.731  -0.384   0.412  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.104  -2.427   1.652  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.985  -3.046   3.641  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.363  -0.685   5.265  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.056  -1.859   5.323  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.148   0.122   4.740  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.187   0.755   3.791  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.873  -1.342   3.554  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.318  -2.440   2.293  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.652  -2.576   3.913  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.190  -0.522   1.268  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.460  -1.934  -0.647  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.476  -3.049  -2.659  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.883  -2.365  -2.249  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.073  -3.396  -0.220  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.878  -0.008  -2.471  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.966   0.166  -3.449  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.405   0.566  -0.835  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.736   2.701  -1.394  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.544   1.548  -0.309  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.586   2.197   1.645  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    8    3    1   28                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    7    5   29   30                                             
CONECT    7    8   11    6   31                                             
CONECT    8    7   32    9    2                                             
CONECT    9   10    8   33   34                                             
CONECT   10    9   11   35   36                                             
CONECT   11   10    7   13   12                                             
CONECT   12   11   37   38   39                                             
CONECT   13   14   11                                                       
CONECT   14   23   15   13   40                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   41                                             
CONECT   17   18   16   42   43                                             
CONECT   18   17   44                                                       
CONECT   19   21   16   20   45                                             
CONECT   20   19   46                                                       
CONECT   21   23   19   22   47                                             
CONECT   22   21   48                                                       
CONECT   23   14   21   24   49                                             
CONECT   24   23   50                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    3.4786   -2.6000    4.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941   -1.7547    3.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1376   -2.0456    1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -2.7500    1.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.4108    0.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.6614    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719   -1.5310    2.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1792   -1.9780    3.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6015   -1.1816    4.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -0.1664    4.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -0.8413    2.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9894   -1.8570    3.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    0.2034    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -0.1673    0.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6576   -1.1649    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -1.5424   -1.0749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8487   -2.6819   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -3.7715   -0.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -0.3416   -1.9881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7242   -0.6833   -3.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    0.8087   -1.1636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5171    1.9669   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    1.1199    0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1287    2.1305    0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -2.3701    5.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -3.6705    4.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -2.4105    4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501   -0.7034    3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    0.2689    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -0.3841    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -2.4273    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -3.0459    3.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -0.6849    5.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.8592    5.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    0.1224    4.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.7551    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.3418    3.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -2.4396    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -2.5757    3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904   -0.5224    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -1.9340   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -3.0490   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -2.3655   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -3.3962   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -0.0078   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9657    0.1664   -3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    0.5660   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    2.7014   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.5476   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    2.1967    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  8 32  1  1
  8  9  1  0
  8  2  1  0
  7  6  1  0
  6  5  1  0
 14 23  1  0
 23 21  1  0
 21 19  1  0
 19 16  1  0
 16 15  1  0
 15 14  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
  5  3  1  0
 17 18  1  0
  3  2  1  0
 14 13  1  0
 11 13  1  6
  7 31  1  6
 11 12  1  0
  3  4  2  0
  2  1  1  0
 16 17  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
  6 29  1  0
  6 30  1  0
  2 28  1  1
 14 40  1  1
 19 45  1  6
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 17 42  1  0
 17 43  1  0
 16 41  1  1
 18 44  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₈

Average Mass

346.3760 Da

Monoisotopic Mass

346.16277 Da

IUPAC Name

(4R,4aS,7R,7aR)-4,7-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydrocyclopenta[c]pyran-3-one

Traditional Name

(4R,4aS,7R,7aR)-4,7-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydrocyclopenta[c]pyran-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2([H])C([H])([H])OC(=O)[C@]3([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C16H26O8/c1-7-8-3-4-16(2,9(8)6-22-14(7)21)24-15-13(20)12(19)11(18)10(5-17)23-15/h7-13,15,17-20H,3-6H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16-/m1/s1

InChI Key

HKMDHBXRMZEVHY-CFWSZCEDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Patrinia scabra	JEOL database	Li, N., et al, J. Nat. Prod. 75, 1723 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Delta valerolactone
Delta_valerolactone
Monosaccharide
Oxane
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.76	ALOGPS
logP	-1.1	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.92 m³·mol⁻¹	ChemAxon
Polarizability	34.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28662717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71453061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, N., et al. (2012). Li, N., et al, J. Nat. Prod. 75, 1723 (2012). J. Nat. Prod..

Showing NP-Card for patriridoside E (NP0037004)

MOL for NP0037004 (patriridoside E)

3D MOL for NP0037004 (patriridoside E)

3D SDF for NP0037004 (patriridoside E)

3D-SDF for NP0037004 (patriridoside E)

PDB for NP0037004 (patriridoside E)

3D PDB for NP0037004 (patriridoside E)

SMILES for NP0037004 (patriridoside E)

INCHI for NP0037004 (patriridoside E)

Structure for NP0037004 (patriridoside E)

3D Structure for NP0037004 (patriridoside E)