NP-MRD: Showing NP-Card for brainesteroside B (NP0039329)

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Record Information

Version

2.0

Created at

2021-06-20 21:47:37 UTC

Updated at

2021-06-30 00:12:36 UTC

NP-MRD ID

NP0039329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brainesteroside B

Provided By

JEOL Database JEOL Logo

Description

brainesteroside B is found in Brainea insignis. brainesteroside B was first documented in 2010 (Wu, P.,et al.). Based on a literature review very few articles have been published on Brainesteroside b.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202123473D          

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M  END

     RDKit          3D

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M  END

  Mrv1652306202123473D          

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  1 46  1  0  0  0  0
 10 60  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
 35 82  1  0  0  0  0
  7 56  1  0  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C([H])=C4C5=C([H])C([H])([H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O10/c1-16(2)6-9-26(37)33(5,41)25-8-7-18-17-12-21(35)20-13-23(42-30-29(40)28(39)27(38)24(15-34)43-30)22(36)14-32(20,4)19(17)10-11-31(18,25)3/h7,12,16,19-20,22-30,34,36-41H,6,8-11,13-15H2,1-5H3/t19-,20-,22-,23+,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+/m0/s1

> <INCHI_KEY>
VGJBFMQFJIFARZ-POJUCENFSA-N

> <FORMULA>
C33H52O10

> <MOLECULAR_WEIGHT>
608.769

> <EXACT_MASS>
608.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.82535448087597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-8-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.9079540676666655

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.041359961769931

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188267963491795

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108355332365

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
158.92890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 43 94  1  0
 43 95  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      -4.207  -6.548   7.552  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.661  -5.259   6.871  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.142  -4.029   7.615  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.369  -5.232   5.358  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.975  -5.642   4.849  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.850  -4.650   5.182  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.254  -5.102   6.414  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.692  -4.526   4.133  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.258  -5.925   3.645  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.444  -3.997   4.863  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.944  -3.590   2.913  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.285  -3.765   2.174  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.348  -2.528   1.336  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.527  -1.585   1.813  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.282  -0.263   1.293  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.285   0.606   1.123  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.010   2.017   0.795  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.965   2.751   0.546  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.565   2.518   0.840  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.449   3.811   0.013  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.665   3.577  -1.489  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.458   4.850  -2.127  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.826   4.891  -3.507  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.256   4.400  -4.297  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.044   4.429  -5.700  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.108   3.776  -6.476  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.781   3.580  -7.847  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.274   5.877  -6.164  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.609   5.931  -7.555  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.400   6.503  -5.340  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.530   7.886  -5.703  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.108   6.367  -3.847  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.231   6.873  -3.110  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.261   2.472  -2.035  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.595   2.958  -2.174  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.262   1.206  -1.167  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.443   1.435   0.374  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.891   1.907   0.653  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.189   0.062   1.112  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.871  -0.125   2.490  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.692  -1.570   3.006  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.785  -2.033   3.062  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.478  -1.433   4.297  0.00  0.00           C+0
HETATM   44  H   UNK     0      -4.594  -7.425   7.023  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.580  -6.589   8.581  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.117  -6.627   7.595  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.756  -5.222   6.962  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.436  -3.107   7.103  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.056  -4.031   7.721  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.563  -3.994   8.626  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.082  -5.924   4.888  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.620  -4.241   4.957  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.075  -5.750   3.765  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.730  -6.641   5.227  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.264  -3.665   5.396  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.389  -4.640   6.448  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.035  -6.585   4.491  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.667  -5.866   3.059  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.019  -6.403   3.021  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.230  -4.081   4.293  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.171  -3.878   2.178  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.282  -4.668   1.556  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.152  -3.775   2.838  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.986  -2.425   0.469  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.325   0.349   1.286  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.370   2.769   1.892  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.177   4.555   0.363  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.525   4.288   0.179  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.708   3.280  -1.650  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.729   4.286  -3.665  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.949   3.835  -5.891  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.018   4.383  -6.412  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.350   2.800  -6.041  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.355   4.407  -8.161  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.641   6.468  -6.031  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.929   6.847  -7.702  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.362   6.040  -5.591  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.130   8.272  -5.032  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.250   6.995  -3.577  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.041   6.670  -2.171  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.062   2.188  -3.042  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.520   3.765  -2.724  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.058   0.536  -1.519  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.685   0.684  -1.349  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.165   2.814   0.110  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.035   2.147   1.712  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.615   1.134   0.372  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.617  -0.714   0.457  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.474   0.592   3.219  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.949   0.049   2.421  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.269  -2.230   2.345  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.158  -1.649   3.995  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.445  -0.337   4.286  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.536  -1.713   4.348  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.991  -1.753   5.223  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3   47                                             
CONECT    3    2   48   49   50                                             
CONECT    4    5    2   51   52                                             
CONECT    5    6    4   53   54                                             
CONECT    6    8    5    7   55                                             
CONECT    7    6   56                                                       
CONECT    8   11    9    6   10                                             
CONECT    9    8   57   58   59                                             
CONECT   10    8   60                                                       
CONECT   11   12    8   42   61                                             
CONECT   12   11   13   62   63                                             
CONECT   13   14   12   64                                                  
CONECT   14   15   42   13                                                  
CONECT   15   14   39   16                                                  
CONECT   16   17   15   65                                                  
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   37   17   20   66                                             
CONECT   20   19   21   67   68                                             
CONECT   21   20   34   22   69                                             
CONECT   22   21   23                                                       
CONECT   23   32   24   22   70                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   71                                             
CONECT   26   27   25   72   73                                             
CONECT   27   26   74                                                       
CONECT   28   30   25   29   75                                             
CONECT   29   28   76                                                       
CONECT   30   32   28   31   77                                             
CONECT   31   30   78                                                       
CONECT   32   23   30   33   79                                             
CONECT   33   32   80                                                       
CONECT   34   36   21   35   81                                             
CONECT   35   34   82                                                       
CONECT   36   34   37   83   84                                             
CONECT   37   39   19   38   36                                             
CONECT   38   37   85   86   87                                             
CONECT   39   37   40   15   88                                             
CONECT   40   39   41   89   90                                             
CONECT   41   42   40   91   92                                             
CONECT   42   41   14   11   43                                             
CONECT   43   42   93   94   95                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   16                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  198    0
END

RDKit          3D

95 99  0  0  0  0  0  0  0  0999 V2000
   -4.2070   -6.5477    7.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -5.2588    6.8707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1418   -4.0294    7.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -5.2319    5.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -5.6418    4.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -4.6503    5.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2539   -5.1019    6.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -4.5262    4.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2581   -5.9249    3.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -3.9966    4.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -3.5896    2.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2848   -3.7650    2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -2.5278    1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -1.5854    1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820   -0.2633    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    0.6060    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.0165    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    2.7512    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.5179    0.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4485    3.8105    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    3.5773   -1.4886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4581    4.8497   -2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    4.8906   -3.5070 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2559    4.3997   -4.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    4.4288   -5.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1084    3.7763   -6.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    3.5800   -7.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    5.8774   -6.1637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6091    5.9310   -7.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    6.5035   -5.3395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5303    7.8862   -5.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    6.3670   -3.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2306    6.8734   -3.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    2.4718   -2.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5949    2.9580   -2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    1.2061   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4427    1.4348    0.3738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8912    1.9074    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    0.0622    1.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8707   -0.1254    2.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -1.5704    3.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -2.0329    3.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4776   -1.4326    4.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944   -7.4247    7.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -6.5891    8.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -6.6270    7.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7557   -5.2221    6.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362   -3.1074    7.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558   -4.0310    7.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630   -3.9935    8.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -5.9239    4.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -4.2414    4.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -5.7505    3.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -6.6415    5.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -3.6652    5.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -4.6401    6.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -6.5845    4.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -5.8662    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -6.4028    3.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -4.0813    4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -3.8779    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -4.6675    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -3.7745    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9863   -2.4253    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255    0.3489    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    2.7690    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    4.5546    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    4.2879    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    3.2795   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    4.2856   -3.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    3.8348   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182    4.3835   -6.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.8002   -6.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    4.4066   -8.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    6.4683   -6.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    6.8467   -7.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    6.0398   -5.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    8.2720   -5.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    6.9950   -3.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    6.6705   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621    2.1875   -3.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    3.7647   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5355   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.6837   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    2.8137    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    2.1474    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.1340    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.7135    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    0.5917    3.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492    0.0489    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -2.2304    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -1.6492    3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -0.3370    4.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -1.7127    4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914   -1.7531    5.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 37  1  0
 37 19  1  0
 19 17  1  0
 17 16  1  0
 19 20  1  0
 20 21  1  0
 26 27  1  0
 36 34  1  0
 23 32  1  0
 37 38  1  6
 32 30  1  0
 34 21  1  0
 11 12  1  0
 37 36  1  0
 40 39  1  0
 21 22  1  0
 41 42  1  0
 30 28  1  0
 40 41  1  0
 11  8  1  0
 15 14  1  0
  8  9  1  0
 42 14  1  0
  8  6  1  0
 28 25  1  0
  6  5  1  0
 25 24  1  0
  5  4  1  0
 14 13  2  0
  4  2  1  0
 13 12  1  0
  2  1  1  0
 11 42  1  0
  8 10  1  1
 15 39  1  0
  2  3  1  0
 24 23  1  0
 19 66  1  1
 34 35  1  0
 28 29  1  0
 17 18  2  0
 30 31  1  0
  6  7  1  0
 32 33  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₁₀

Average Mass

608.7690 Da

Monoisotopic Mass

608.35605 Da

IUPAC Name

(1R,2R,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-9,11-dien-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]3([H])C(=O)C([H])=C4C5=C([H])C([H])([H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H52O10/c1-16(2)6-9-26(37)33(5,41)25-8-7-18-17-12-21(35)20-13-23(42-30-29(40)28(39)27(38)24(15-34)43-30)22(36)14-32(20,4)19(17)10-11-31(18,25)3/h7,12,16,19-20,22-30,34,36-41H,6,8-11,13-15H2,1-5H3/t19-,20-,22-,23+,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+/m0/s1

InChI Key

VGJBFMQFJIFARZ-POJUCENFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Brainea insignis	JEOL database	Wu, P.,et al, Phytochemistry 71, 975 (2010)

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	1.78	ALOGPS
logP	0.91	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.93 m³·mol⁻¹	ChemAxon
Polarizability	67.83 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	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101514323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, P.,et al. (2010). Wu, P.,et al, Phytochemistry 71, 975 (2010). Phytochem..

Showing NP-Card for brainesteroside B (NP0039329)

MOL for NP0039329 (brainesteroside B)

3D MOL for NP0039329 (brainesteroside B)

3D SDF for NP0039329 (brainesteroside B)

3D-SDF for NP0039329 (brainesteroside B)

PDB for NP0039329 (brainesteroside B)

3D PDB for NP0039329 (brainesteroside B)

SMILES for NP0039329 (brainesteroside B)

INCHI for NP0039329 (brainesteroside B)

Structure for NP0039329 (brainesteroside B)

3D Structure for NP0039329 (brainesteroside B)