NP-MRD: Showing NP-Card for majusanol E-13-O-beta-D-glucopyranoside (NP0042932)

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Record Information

Version

2.0

Created at

2021-06-21 00:28:18 UTC

Updated at

2021-06-30 00:18:20 UTC

NP-MRD ID

NP0042932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

majusanol E-13-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2431477 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. majusanol E-13-O-beta-D-glucopyranoside is found in Illicium majus. It was first documented in 2013 (Wang, Y. -D., et al.). Based on a literature review very few articles have been published on CHEMBL2431477.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102283D          

 65 69  0  0  0  0            999 V2000
    3.7315   -2.2454   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -1.8936   -0.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2720   -3.1218    0.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0669   -2.6092    0.8872 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8570   -1.1525    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7624   -0.4212    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.8584    0.7730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2952    1.8238    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    0.5362   -0.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5647   -1.0084   -0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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M  END

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102283D          

 65 69  0  0  0  0            999 V2000
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 10  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
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  2  1  1  0  0  0  0
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 20 29  1  0  0  0  0
 13 15  1  0  0  0  0
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 13 14  2  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  1  0  0  0
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 31  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]23C([H])([H])OC(=O)[C@]([H])(O[H])[C@@]45C([H])([H])[C@](O[H])(O[C@@]24C([H])([H])C([H])([H])[C@@]5([H])C([H])([H])[H])[C@@]3(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O12/c1-9-3-4-20-18(8-31-16-13(25)12(24)11(23)10(5-22)32-16)7-30-15(27)14(26)19(9,20)6-21(29,33-20)17(18,2)28/h9-14,16,22-26,28-29H,3-8H2,1-2H3/t9-,10-,11-,12+,13-,14+,16-,17-,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
AKWPWRMZAPWISY-UNVQWCDOSA-N

> <FORMULA>
C21H32O12

> <MOLECULAR_WEIGHT>
476.475

> <EXACT_MASS>
476.18937647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.03586238557031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-7,13-dimethyl-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4,9-dioxatetracyclo[6.5.1.0^{1,10}.0^{6,10}]tetradecan-3-one

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.147525263333333

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912953406987873

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.879236858504585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834131839563

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
104.58140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-7,13-dimethyl-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4,9-dioxatetracyclo[6.5.1.0^{1,10}.0^{6,10}]tetradecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 31  7  1  0
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 16 47  1  0
 16 48  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       3.732  -2.245  -1.829  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.832  -1.894  -0.654  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.272  -3.122   0.074  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.067  -2.609   0.887  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.857  -1.153   0.410  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.762  -0.421   1.310  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.493   0.858   0.773  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.295   1.824   1.388  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.870   0.536  -0.740  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.565  -1.008  -0.906  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.574  -1.494  -2.001  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.303  -2.044  -3.107  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.589  -2.516  -1.603  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.753  -3.499  -2.334  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.459  -2.326  -0.560  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.525  -1.382   0.623  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.532  -0.289   0.372  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.223   0.452  -0.862  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.436   1.097  -0.427  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.118   1.782  -1.488  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.309   2.842  -1.993  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.963   3.562  -3.060  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.981   4.620  -3.573  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.758   3.986  -3.958  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.267   4.204  -2.569  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.958   4.847  -3.640  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.173   3.133  -1.958  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.327   3.769  -1.388  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.424   2.337  -0.893  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.277   1.284  -0.419  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.024   0.865   1.258  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.594   2.280   1.236  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.147   0.442   2.636  0.00  0.00           O+0
HETATM   34  H   UNK     0       3.922  -1.368  -2.455  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.699  -2.605  -1.460  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.326  -3.050  -2.449  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.495  -1.372   0.052  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.937  -3.882  -0.641  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.023  -3.587   0.720  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.305  -2.643   1.958  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.239  -3.303   0.736  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.213   1.620   1.142  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.942   0.713  -0.898  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.367   1.187  -1.455  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.111  -0.639  -2.486  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.768  -2.787  -3.459  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.565  -1.046   0.687  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.343  -1.968   1.530  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.585   1.206  -1.320  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.563  -0.221  -1.648  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.337   1.055  -2.281  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.156   2.856  -3.878  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.378   5.154  -4.441  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.737   5.347  -2.791  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.487   3.461  -3.183  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.053   4.970  -1.812  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.840   5.076  -3.279  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.558   2.467  -2.740  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.781   3.067  -0.877  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.211   2.979  -0.029  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.735   0.775   0.217  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.484   2.776   0.269  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.078   2.906   1.975  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.645   2.290   1.542  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.770   0.253   2.927  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   10    3    1   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5   10    4    6   17                                             
CONECT    6    5    7                                                       
CONECT    7    9    6    8   31                                             
CONECT    8    7   42                                                       
CONECT    9    7   10   43   44                                             
CONECT   10    5    2   11    9                                             
CONECT   11   10   12   13   45                                             
CONECT   12   11   46                                                       
CONECT   13   11   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   17   15   47   48                                             
CONECT   17   18    5   31   16                                             
CONECT   18   17   19   49   50                                             
CONECT   19   18   20                                                       
CONECT   20   21   29   19   51                                             
CONECT   21   22   20                                                       
CONECT   22   21   25   23   52                                             
CONECT   23   24   22   53   54                                             
CONECT   24   23   55                                                       
CONECT   25   26   27   22   56                                             
CONECT   26   25   57                                                       
CONECT   27   28   29   25   58                                             
CONECT   28   27   59                                                       
CONECT   29   30   20   27   60                                             
CONECT   30   29   61                                                       
CONECT   31   33   17   32    7                                             
CONECT   32   31   62   63   64                                             
CONECT   33   31   65                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
    3.7315   -2.2454   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -1.8936   -0.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2720   -3.1218    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669   -2.6092    0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -1.1525    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7624   -0.4212    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.8584    0.7730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2952    1.8238    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    0.5362   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -1.0084   -0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5737   -1.4944   -2.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3032   -2.0436   -3.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.5158   -1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -3.4988   -2.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.3258   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -1.3819    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.2891    0.3719 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2230    0.4523   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.0966   -0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    1.7820   -1.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3087    2.8425   -1.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    3.5621   -3.0598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9812    4.6205   -3.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    3.9860   -3.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    4.2041   -2.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9578    4.8472   -3.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    3.1332   -1.9578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3274    3.7685   -1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    2.3372   -0.8928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2767    1.2842   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.8650    1.2579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5938    2.2799    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.4415    2.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -1.3681   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   -2.6048   -1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -3.0497   -2.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -1.3724    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -3.8822   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -3.5871    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -2.6434    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -3.3026    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2127    1.6197    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    0.7134   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    1.1873   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -0.6388   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -2.7872   -3.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -1.0455    0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.9675    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853    1.2063   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625   -0.2210   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    1.0549   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    2.8560   -3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    5.1544   -4.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    5.3468   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    3.4611   -3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    4.9701   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8395    5.0757   -3.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5579    2.4667   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814    3.0669   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    2.9787   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.7751    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    2.7761    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    2.9062    1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    2.2902    1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    0.2528    2.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  5 10  1  0
 22 21  1  0
 21 20  1  0
 25 26  1  0
 27 28  1  0
 10  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
 29 30  1  0
  2  1  1  0
 10 11  1  0
 11 12  1  0
 23 24  1  0
 11 13  1  0
 20 29  1  0
 13 15  1  0
 29 27  1  0
 13 14  2  0
 27 25  1  0
 31 33  1  1
 25 22  1  0
 17 18  1  6
 10  9  1  6
  5  6  1  0
  7  6  1  0
  5 17  1  0
  7  8  1  1
 17 31  1  0
 31 32  1  0
 18 19  1  0
 31  7  1  0
 17 16  1  0
 15 16  1  0
 22 23  1  0
 20 19  1  0
 20 51  1  6
 25 56  1  1
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  1
 30 61  1  0
 23 53  1  0
 23 54  1  0
 22 52  1  6
 24 55  1  0
  9 43  1  0
  9 44  1  0
  2 37  1  1
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 11 45  1  6
 12 46  1  0
 33 65  1  0
 18 49  1  0
 18 50  1  0
  8 42  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 16 47  1  0
 16 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₁₂

Average Mass

476.4750 Da

Monoisotopic Mass

476.18938 Da

IUPAC Name

(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-7,13-dimethyl-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4,9-dioxatetracyclo[6.5.1.0^{1,10}.0^{6,10}]tetradecan-3-one

Traditional Name

(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-7,13-dimethyl-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4,9-dioxatetracyclo[6.5.1.0^{1,10}.0^{6,10}]tetradecan-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]23C([H])([H])OC(=O)[C@]([H])(O[H])[C@@]45C([H])([H])[C@](O[H])(O[C@@]24C([H])([H])C([H])([H])[C@@]5([H])C([H])([H])[H])[C@@]3(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C21H32O12/c1-9-3-4-20-18(8-31-16-13(25)12(24)11(23)10(5-22)32-16)7-30-15(27)14(26)19(9,20)6-21(29,33-20)17(18,2)28/h9-14,16,22-26,28-29H,3-8H2,1-2H3/t9-,10-,11-,12+,13-,14+,16-,17-,18-,19+,20+,21+/m1/s1

InChI Key

AKWPWRMZAPWISY-UNVQWCDOSA-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
Illicium majus	JEOL database	Wang, Y. -D., et al, J. Nat. Prod. 76, 1976 (2013)

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

Hexose monosaccharide
O-glycosyl compound
Caprolactone
Oxepane
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.58 m³·mol⁻¹	ChemAxon
Polarizability	46.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

30832535

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73347815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, Y. -D., et al. (2013). Wang, Y. -D., et al, J. Nat. Prod. 76, 1976 (2013). J. Nat. Prod..

Showing NP-Card for majusanol E-13-O-beta-D-glucopyranoside (NP0042932)

MOL for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

3D MOL for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

3D SDF for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

3D-SDF for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

PDB for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

3D PDB for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

SMILES for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

INCHI for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

Structure for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)

3D Structure for NP0042932 (majusanol E-13-O-beta-D-glucopyranoside)