NP-MRD: Showing NP-Card for brainesteroside C (NP0039330)

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Record Information

Version

2.0

Created at

2021-06-20 21:47:39 UTC

Updated at

2021-06-30 00:12:36 UTC

NP-MRD ID

NP0039330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brainesteroside C

Provided By

JEOL Database JEOL Logo

Description

Brainesteroside c belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Thus, brainesteroside c is considered to be a sterol. brainesteroside C is found in Brainea insignis. brainesteroside C was first documented in 2010 (Wu, P.,et al.). Based on a literature review very few articles have been published on Brainesteroside c.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123473D          

 94 98  0  0  0  0            999 V2000
   -1.0920    2.3028    7.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    3.1199    7.7462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0856    4.1313    8.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    3.7799    6.4738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2252    4.7085    5.7304 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4036    5.6155    4.6581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4006    6.4616    5.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    4.9657    3.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3336    4.2238    3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    6.0858    2.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    4.0713    2.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3216    4.8014    2.2755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9165    3.9148    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    3.1158    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    2.0932   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3781    3.3890    1.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3014    0.1001   -1.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8093    0.4196   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -1.3167   -1.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3939   -2.5040   -2.0421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6711   -2.6317   -2.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -2.3903   -2.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9216   -3.3775   -3.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -4.7258   -3.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6640   -5.2331   -3.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -6.5932   -2.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7851   -7.0305   -2.4381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8421   -8.2896   -1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -7.5060   -3.7517 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3546    2.8923   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7579   -7.4956   -4.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3900   -7.1792   -3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123473D          

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M  END
> <DATABASE_ID>
NP0039330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])([H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C2=C(C3=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@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O11/c1-15(2)6-9-23(36)33(5,42)22-8-7-16-24-17(10-11-31(16,22)3)32(4)13-19(35)20(12-18(32)25(37)27(24)39)43-30-29(41)28(40)26(38)21(14-34)44-30/h7,15,19-23,26,28-30,34-38,40-42H,6,8-14H2,1-5H3/t19-,20+,21+,22-,23+,26+,28-,29+,30+,31-,32+,33+/m0/s1

> <INCHI_KEY>
UVTRNQDEASOAEI-CRTQUAMDSA-N

> <FORMULA>
C33H50O11

> <MOLECULAR_WEIGHT>
622.752

> <EXACT_MASS>
622.33531243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.53234732351748

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,8-dihydroxy-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-1(10),7,11-trien-9-one

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.1960262623333328

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.188924243261548

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.269819351093025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083554659783

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
161.50560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,8-dihydroxy-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-1(10),7,11-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
   -1.0920    2.3028    7.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      -1.092   2.303   7.465  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.169   3.120   7.746  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.086   4.131   8.864  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.741   3.780   6.474  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.225   4.708   5.730  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.404   5.615   4.658  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.401   6.462   5.260  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.018   4.966   3.368  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.334   4.224   3.647  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.381   6.086   2.535  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.006   4.071   2.613  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.322   4.801   2.276  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.917   3.915   1.233  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.001   3.116   0.664  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.187   2.093  -0.362  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.216   1.179  -0.616  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.091   1.197   0.181  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.068   2.037   1.460  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.378   3.389   1.251  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.167   4.290   0.283  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.301   0.100  -1.735  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.809   0.420  -2.764  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.115  -1.317  -1.111  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.394  -2.504  -2.042  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.671  -2.632  -2.985  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.748  -2.390  -2.767  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.922  -3.377  -3.799  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.987  -4.726  -3.332  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.664  -5.233  -3.168  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.661  -6.593  -2.710  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.785  -7.030  -2.438  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.842  -8.290  -1.777  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.330  -7.506  -3.752  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.371  -8.864  -3.302  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.751  -7.012  -4.025  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.324  -7.801  -5.078  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.737  -5.534  -4.409  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.092  -5.082  -4.557  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.882  -1.021  -3.440  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.653   0.099  -2.447  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.612   0.998  -2.195  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.832   0.969  -2.853  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.436   2.078  -1.191  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.355   2.892  -1.096  0.00  0.00           O+0
HETATM   45  H   UNK     0      -1.391   1.740   8.356  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.934   2.941   7.178  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.918   1.582   6.659  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.936   2.423   8.111  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.345   3.615   9.795  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.809   4.733   9.057  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.910   4.810   8.625  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.654   4.324   6.743  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.040   2.971   5.800  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.694   5.373   6.466  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.037   4.121   5.290  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.378   6.313   4.330  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.981   6.914   6.013  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.170   3.224   4.054  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.972   4.777   4.344  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.932   4.120   2.736  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.874   6.694   3.124  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.271   3.259   3.308  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.169   5.809   1.875  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.978   4.860   3.149  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.971   3.946   0.995  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.894   1.567  -0.468  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.375   0.185   0.484  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.096   2.164   1.814  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.546   1.460   2.236  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.193   4.451   0.628  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.692   5.269   0.160  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.238   3.855  -0.721  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.808   0.258  -2.342  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.755  -0.196  -3.666  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.754   1.465  -3.093  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.777  -1.411  -0.238  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.913  -1.431  -0.747  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.375  -3.416  -1.435  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.437  -3.406  -3.537  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.563  -2.498  -2.038  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.537  -4.757  -2.381  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.209  -6.658  -1.760  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.359  -7.093  -3.369  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.290  -6.292  -1.806  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.208  -8.883  -2.235  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.758  -7.496  -4.688  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.977  -9.319  -3.925  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.390  -7.179  -3.148  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.149  -7.336  -5.328  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.258  -5.409  -5.388  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.029  -4.123  -4.743  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.184  -0.937  -4.282  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.872  -0.966  -3.910  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.308   1.760  -2.517  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5    2   52   53                                             
CONECT    5    6    4   54   55                                             
CONECT    6    8    5    7   56                                             
CONECT    7    6   57                                                       
CONECT    8   11    9    6   10                                             
CONECT    9    8   58   59   60                                             
CONECT   10    8   61                                                       
CONECT   11   12    8   19   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   14   12   65                                                  
CONECT   14   15   19   13                                                  
CONECT   15   43   14   16                                                  
CONECT   16   21   17   15                                                  
CONECT   17   16   18   66   67                                             
CONECT   18   19   17   68   69                                             
CONECT   19   18   14   11   20                                             
CONECT   20   19   70   71   72                                             
CONECT   21   16   40   22   23                                             
CONECT   22   21   73   74   75                                             
CONECT   23   24   21   76   77                                             
CONECT   24   23   26   25   78                                             
CONECT   25   24   79                                                       
CONECT   26   39   24   27   80                                             
CONECT   27   26   28                                                       
CONECT   28   37   29   27   81                                             
CONECT   29   30   28                                                       
CONECT   30   33   29   31   82                                             
CONECT   31   32   30   83   84                                             
CONECT   32   31   85                                                       
CONECT   33   35   30   34   86                                             
CONECT   34   33   87                                                       
CONECT   35   37   33   36   88                                             
CONECT   36   35   89                                                       
CONECT   37   28   35   38   90                                             
CONECT   38   37   91                                                       
CONECT   39   40   26   92   93                                             
CONECT   40   21   41   39                                                  
CONECT   41   40   43   42                                                  
CONECT   42   41   94                                                       
CONECT   43   15   41   44                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   42                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

RDKit          3D

94 98  0  0  0  0  0  0  0  0999 V2000
   -1.0920    2.3028    7.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    3.1199    7.7462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0856    4.1313    8.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    3.7799    6.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252    4.7085    5.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036    5.6155    4.6581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4006    6.4616    5.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    4.9657    3.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3336    4.2238    3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812    6.0858    2.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    4.0713    2.6128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3216    4.8014    2.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    3.9148    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011    3.1158    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    2.0932   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157    1.1786   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    1.1966    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    2.0365    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    3.3890    1.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1675    4.2899    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    0.1001   -1.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8093    0.4196   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -1.3167   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -2.5040   -2.0421 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6711   -2.6317   -2.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -2.3903   -2.7669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9216   -3.3775   -3.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -4.7258   -3.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6640   -5.2331   -3.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6608   -6.5932   -2.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7851   -7.0305   -2.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -8.2896   -1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -7.5060   -3.7517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3710   -8.8643   -3.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -7.0117   -4.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3241   -7.8007   -5.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -5.5340   -4.4086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0916   -5.0822   -4.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817   -1.0212   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    0.0991   -2.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.9984   -2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    0.9688   -2.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358    2.0779   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3546    2.8923   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3915    1.7403    8.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    2.9407    7.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.5824    6.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.4233    8.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    3.6146    9.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6536    4.3239    6.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    2.9712    5.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9807    6.9144    6.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    3.2244    4.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    4.7769    4.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    4.1203    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    6.6940    3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3753    0.1851    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5462    1.4597    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    4.4510    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    5.2695    0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3082    1.7599   -2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 53  1  0
  2 48  1  1
  1 45  1  0
  1 46  1  0
  1 47  1  0
 10 61  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 25 79  1  0
  7 57  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 42 94  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₁₁

Average Mass

622.7520 Da

Monoisotopic Mass

622.33531 Da

IUPAC Name

(2R,4S,5R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,8-dihydroxy-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-1(10),7,11-trien-9-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C([H])([H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C2=C(C3=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@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C33H50O11/c1-15(2)6-9-23(36)33(5,42)22-8-7-16-24-17(10-11-31(16,22)3)32(4)13-19(35)20(12-18(32)25(37)27(24)39)43-30-29(41)28(40)26(38)21(14-34)44-30/h7,15,19-23,26,28-30,34-38,40-42H,6,8-14H2,1-5H3/t19-,20+,21+,22-,23+,26+,28-,29+,30+,31-,32+,33+/m0/s1

InChI Key

UVTRNQDEASOAEI-CRTQUAMDSA-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

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholestane-skeleton
Steroidal glycoside
Tetrahydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
20-hydroxysteroid
Diterpenoid
Hydroxysteroid
6-hydroxysteroid
Oxosteroid
2-hydroxysteroid
7-oxosteroid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Acetal
Oxacycle
Enol
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	1.11	ALOGPS
logP	0.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.51 m³·mol⁻¹	ChemAxon
Polarizability	68.53 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

101514324

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 C (NP0039330)

MOL for NP0039330 (brainesteroside C)

3D MOL for NP0039330 (brainesteroside C)

3D SDF for NP0039330 (brainesteroside C)

3D-SDF for NP0039330 (brainesteroside C)

PDB for NP0039330 (brainesteroside C)

3D PDB for NP0039330 (brainesteroside C)

SMILES for NP0039330 (brainesteroside C)

INCHI for NP0039330 (brainesteroside C)

Structure for NP0039330 (brainesteroside C)

3D Structure for NP0039330 (brainesteroside C)