NP-MRD: Showing NP-Card for wallichiiside C (NP0040796)

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Record Information

Version

2.0

Created at

2021-06-20 22:52:01 UTC

Updated at

2021-06-30 00:14:54 UTC

NP-MRD ID

NP0040796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

wallichiiside C

Provided By

JEOL Database JEOL Logo

Description

wallichiiside C is found in Eriophyton wallichii Benth. wallichiiside C was first documented in 2011 (Fan, Q.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100523D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100523D          

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   -4.3980    0.5680   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    2.8217   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.7493    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    2.4037    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -0.0548    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    0.6298    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.5089    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5 26  1  0  0  0  0
  9 26  1  0  0  0  0
 20 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  1  0  0  0  0
 26 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 24 25  1  0  0  0  0
  9 37  1  1  0  0  0
 26 52  1  1  0  0  0
  5  4  1  1  0  0  0
 18 19  1  0  0  0  0
  5  6  1  0  0  0  0
 15 24  1  0  0  0  0
  4  2  1  0  0  0  0
 24 22  1  0  0  0  0
  2  1  1  0  0  0  0
 22 20  1  0  0  0  0
  2  3  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 18  1  0  0  0  0
 15 41  1  6  0  0  0
 20 46  1  1  0  0  0
 21 47  1  0  0  0  0
 22 48  1  6  0  0  0
 23 49  1  0  0  0  0
 24 50  1  1  0  0  0
 25 51  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 17 42  1  6  0  0  0
 19 45  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 13 40  1  6  0  0  0
 11 39  1  0  0  0  0
 10 38  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])OC([H])=C([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O9/c1-8(19)26-17(2)5-3-9-4-6-23-15(11(9)17)25-16-14(22)13(21)12(20)10(7-18)24-16/h4,6,9-16,18,20-22H,3,5,7H2,1-2H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+/m1/s1

> <INCHI_KEY>
VCXAJOGTIREAPX-ISXZOWDPSA-N

> <FORMULA>
C17H26O9

> <MOLECULAR_WEIGHT>
374.386

> <EXACT_MASS>
374.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.027474233251894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,7S,7aS)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-1.0336183210000003

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19872424078071

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207029755632066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084760192763

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
85.66340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,7S,7aS)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.6485   -0.0909    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -0.4137    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.4124   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -1.7529   -0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.2901   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2965   -1.8265   -2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.8237   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -4.2679    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -3.3977    0.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3103   -3.9178   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -3.1638   -1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -1.8551   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.1792   -0.8297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2107   -0.8015    0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    0.2407   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9830   -0.2553   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    0.7699   -1.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7020    0.1287   -2.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -0.4456   -3.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    1.3406   -0.6876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5403    2.4147   -1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.8470    0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6502    2.2568    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.7637    0.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9657    1.3148    1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -2.0150   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6403   -0.5723    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -0.4213    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    0.9914    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.7467   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.3254   -2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -2.0427   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -4.1198   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -4.3086   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -4.0539    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -5.3414    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -3.3566    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -4.9461   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -3.5280   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -0.2622   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.0459   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    1.5537   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -0.6826   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    0.8597   -3.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.9386   -3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    0.5680   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    2.8217   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.7493    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    2.4037    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -0.0548    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    0.6298    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.5089    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5 26  1  0
  9 26  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
 20 21  1  0
 22 23  1  0
  9 10  1  0
 26 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 24 25  1  0
  9 37  1  1
 26 52  1  1
  5  4  1  1
 18 19  1  0
  5  6  1  0
 15 24  1  0
  4  2  1  0
 24 22  1  0
  2  1  1  0
 22 20  1  0
  2  3  2  0
 13 14  1  0
 15 14  1  0
 17 18  1  0
 15 41  1  6
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
 18 43  1  0
 18 44  1  0
 17 42  1  6
 19 45  1  0
  8 35  1  0
  8 36  1  0
  7 33  1  0
  7 34  1  0
 13 40  1  6
 11 39  1  0
 10 38  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.649  -0.091   0.851  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.384  -0.414   0.117  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.544   0.412  -0.210  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.307  -1.753  -0.109  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.176  -2.290  -0.864  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.297  -1.827  -2.319  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.365  -3.824  -0.803  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.528  -4.268   0.388  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.278  -3.398   0.287  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.310  -3.918  -0.735  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.121  -3.164  -1.750  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.211  -1.855  -1.958  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.785  -1.179  -0.830  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.211  -0.802   0.140  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.067   0.241  -0.335  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.983  -0.255  -1.306  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.856   0.770  -1.813  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.702   0.129  -2.917  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.837  -0.446  -3.902  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.725   1.341  -0.688  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.540   2.415  -1.157  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.827   1.847   0.445  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.650   2.257   1.549  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.845   0.764   0.887  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.966   1.315   1.881  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.843  -2.015  -0.098  0.00  0.00           C+0
HETATM   27  H   UNK     0       5.640  -0.572   1.832  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.511  -0.421   0.266  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.720   0.991   0.991  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.159  -0.747  -2.424  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.575  -2.325  -2.973  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.300  -2.043  -2.704  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.412  -4.120  -0.675  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.987  -4.309  -1.711  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.061  -4.054   1.322  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.314  -5.341   0.360  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.763  -3.357   1.254  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.030  -4.946  -0.650  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.774  -3.528  -2.534  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.250  -0.262  -1.205  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.452   1.046  -0.758  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.239   1.554  -2.272  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.321  -0.683  -2.519  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.349   0.860  -3.410  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.160  -0.939  -3.395  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.398   0.568  -0.295  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.918   2.822  -0.350  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.288   2.749   0.129  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.027   2.404   2.289  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.389  -0.055   1.376  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.284   0.630   2.029  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.077  -1.509   0.850  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    7   26    4    6                                             
CONECT    6    5   30   31   32                                             
CONECT    7    8    5   33   34                                             
CONECT    8    9    7   35   36                                             
CONECT    9    8   26   10   37                                             
CONECT   10    9   11   38                                                  
CONECT   11   12   10   39                                                  
CONECT   12   13   11                                                       
CONECT   13   26   12   14   40                                             
CONECT   14   13   15                                                       
CONECT   15   16   24   14   41                                             
CONECT   16   17   15                                                       
CONECT   17   20   16   18   42                                             
CONECT   18   19   17   43   44                                             
CONECT   19   18   45                                                       
CONECT   20   17   21   22   46                                             
CONECT   21   20   47                                                       
CONECT   22   23   24   20   48                                             
CONECT   23   22   49                                                       
CONECT   24   25   15   22   50                                             
CONECT   25   24   51                                                       
CONECT   26    5    9   13   52                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

RDKit          3D

52 54  0  0  0  0  0  0  0  0999 V2000
    5.6485   -0.0909    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -0.4137    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    0.4124   -0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -1.7529   -0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.2901   -0.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2965   -1.8265   -2.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -3.8237   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -4.2679    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -3.3977    0.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3103   -3.9178   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -3.1638   -1.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -1.8551   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.1792   -0.8297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2107   -0.8015    0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    0.2407   -0.3350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9830   -0.2553   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    0.7699   -1.8135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7020    0.1287   -2.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -0.4456   -3.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7246    1.3406   -0.6876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5403    2.4147   -1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.8470    0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6502    2.2568    1.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.7637    0.8873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9657    1.3148    1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433   -2.0150   -0.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6403   -0.5723    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -0.4213    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    0.9914    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.7467   -2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.3254   -2.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -2.0427   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -4.1198   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -4.3086   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -4.0539    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -5.3414    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -3.3566    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -4.9461   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -3.5280   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -0.2622   -1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    1.0459   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    1.5537   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -0.6826   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    0.8597   -3.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -0.9386   -3.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    0.5680   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    2.8217   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.7493    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266    2.4037    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889   -0.0548    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835    0.6298    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0771   -1.5089    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5 26  1  0
  9 26  1  0
 20 17  1  0
 17 16  1  0
 16 15  1  0
 20 21  1  0
 22 23  1  0
  9 10  1  0
 26 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 24 25  1  0
  9 37  1  1
 26 52  1  1
  5  4  1  1
 18 19  1  0
  5  6  1  0
 15 24  1  0
  4  2  1  0
 24 22  1  0
  2  1  1  0
 22 20  1  0
  2  3  2  0
 13 14  1  0
 15 14  1  0
 17 18  1  0
 15 41  1  6
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
 18 43  1  0
 18 44  1  0
 17 42  1  6
 19 45  1  0
  8 35  1  0
  8 36  1  0
  7 33  1  0
  7 34  1  0
 13 40  1  6
 11 39  1  0
 10 38  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₉

Average Mass

374.3860 Da

Monoisotopic Mass

374.15768 Da

IUPAC Name

(1S,4aR,7S,7aS)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-7-yl acetate

Traditional Name

(1S,4aR,7S,7aS)-7-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-7-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])OC([H])=C([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C17H26O9/c1-8(19)26-17(2)5-3-9-4-6-23-15(11(9)17)25-16-14(22)13(21)12(20)10(7-18)24-16/h4,6,9-16,18,20-22H,3,5,7H2,1-2H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+/m1/s1

InChI Key

VCXAJOGTIREAPX-ISXZOWDPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Eriophyton wallichii Benth	JEOL database	Fan, Q.-L., et al, Phytochem. 72, 1927 (2011)

Chemical Taxonomy

Classification

Not classified

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	-0.6	ALOGPS
logP	-1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.66 m³·mol⁻¹	ChemAxon
Polarizability	37.03 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

Not Available

References

General References

Fan, Q.-L., et al. (2011). Fan, Q.-L., et al, Phytochem. 72, 1927 (2011). Phytochem..

Showing NP-Card for wallichiiside C (NP0040796)

MOL for NP0040796 (wallichiiside C)

3D MOL for NP0040796 (wallichiiside C)

3D SDF for NP0040796 (wallichiiside C)

3D-SDF for NP0040796 (wallichiiside C)

PDB for NP0040796 (wallichiiside C)

3D PDB for NP0040796 (wallichiiside C)

SMILES for NP0040796 (wallichiiside C)

INCHI for NP0040796 (wallichiiside C)

Structure for NP0040796 (wallichiiside C)

3D Structure for NP0040796 (wallichiiside C)