NP-MRD: Showing NP-Card for sculponin D (NP0034859)

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Record Information

Version

2.0

Created at

2021-06-20 18:28:04 UTC

Updated at

2021-06-30 00:05:31 UTC

NP-MRD ID

NP0034859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sculponin D

Provided By

JEOL Database JEOL Logo

Description

sculponin D is found in Isodon sculponeatus. sculponin D was first documented in 2009 (Li, L. -M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120283D          

100112  0  0  0  0            999 V2000
    3.6523   -3.9537   -6.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -3.6022   -6.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4177   -4.8780   -5.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8703   -4.8537   -4.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6744   -3.9807   -3.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0720   -4.0440   -2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -3.2045   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

100112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202120283D          

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M  END
> <DATABASE_ID>
NP0034859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])C3=C(O[C@@]4(C(=O)[C@@]56C(=O)O[C@@]7([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])C([H])([H])O[C@@]9([H])OC([H])([H])[C@@]7([C@@]89[H])[C@]5([H])[C@]([H])(O[H])C([H])([H])[C@]4([H])C6([H])[H])C([H])([H])C3([H])[H])[C@]3(C(=O)O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])C([H])([H])O[C@]6([H])OC([H])([H])[C@@]4([C@@]56[H])[C@]13[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1

> <INCHI_KEY>
UKVLVCQUVUORIL-FYCBEMGRSA-N

> <FORMULA>
C40H48O12

> <MOLECULAR_WEIGHT>
720.812

> <EXACT_MASS>
720.314576986

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.27733467495501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'S,2'S,3'R,4S,5'S,7R,8'S,10R,11'S,13S,14S,14'R,15R,17S,17'S,20'R,21S,25R)-3',15-dihydroxy-7,14'-dimethyl-3,9,10',11,16',18',22-heptaoxaspiro[heptacyclo[15.6.1.1^{7,10}.0^{1,14}.0^{4,13}.0^{18,23}.0^{13,25}]pentacosane-21,6'-hexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan]-18(23)-ene-2,7',9'-trione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.1918831599999997

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.152976514183592

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.550910438836045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8628489280612506

> <JCHEM_POLAR_SURFACE_AREA>
156.28

> <JCHEM_REFRACTIVITY>
176.5663

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,2'S,3'R,4S,5'S,7R,8'S,10R,11'S,13S,14S,14'R,15R,17S,17'S,20'R,21S,25R)-3',15-dihydroxy-7,14'-dimethyl-3,9,10',11,16',18',22-heptaoxaspiro[heptacyclo[15.6.1.1^{7,10}.0^{1,14}.0^{4,13}.0^{18,23}.0^{13,25}]pentacosane-21,6'-hexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan]-18(23)-ene-2,7',9'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100112  0  0  0  0  0  0  0  0999 V2000
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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       3.652  -3.954  -6.574  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.182  -3.602  -6.336  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.418  -4.878  -5.864  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.870  -4.854  -4.421  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.674  -3.981  -3.454  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.072  -4.044  -2.154  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.494  -3.204  -1.169  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.954  -3.243  -0.069  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.678  -2.292  -1.504  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.969  -2.936  -0.944  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.936  -1.745  -0.951  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.341  -1.408  -2.399  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.330  -1.916  -3.460  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.661  -3.258  -3.791  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.845  -1.833  -3.004  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.768  -2.522  -3.901  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.440  -1.684  -3.716  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.191  -1.033  -4.992  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.561  -2.056  -5.886  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.752  -1.852  -7.269  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.593  -2.980  -7.653  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.955  -2.423  -5.407  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.008  -0.694  -0.409  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.742  -1.025  -0.676  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.636  -0.296  -0.370  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.858   0.813   0.522  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.206   1.526   0.287  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.400   0.561   0.264  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.675   0.398   1.993  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.558  -0.083   2.696  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.309   0.816   2.524  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.438   0.976   1.188  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.598   1.723   0.346  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.715   3.173   0.860  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.262   3.381   2.318  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.138   3.647   2.337  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.572   2.185   3.258  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.125   2.219   4.674  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.826   1.518   5.665  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.752   2.530   6.062  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.041   3.763   6.146  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.663   4.030   7.497  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.693   3.616   7.665  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.364   3.890   6.321  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.752   5.386   6.276  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.631   3.056   6.103  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.349   1.599   5.770  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.463   1.492   4.532  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.238   0.099   4.277  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.362  -0.284   3.317  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.194  -1.474   3.084  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.233   3.624   5.308  0.00  0.00           C+0
HETATM   53  H   UNK     0       4.072  -4.519  -5.738  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.263  -3.057  -6.724  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.760  -4.581  -7.466  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.580  -5.100  -6.537  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.078  -5.751  -5.951  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.179  -4.534  -4.423  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.831  -5.881  -4.037  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.659  -4.450  -3.372  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.322  -3.800  -1.513  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.819  -3.303   0.084  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.799  -1.908  -0.300  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.467  -0.324  -2.509  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.323  -1.859  -2.593  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.468  -1.329  -4.374  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.577  -3.266  -4.127  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.639  -0.752  -3.063  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.492  -0.905  -2.950  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.425  -2.318  -3.487  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.205  -2.837  -5.801  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.371  -2.580  -8.311  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.988  -3.691  -8.226  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.641  -1.600  -5.652  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.166   2.038  -0.684  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.404   2.284   1.053  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.739   0.341   1.282  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.236   1.038  -0.260  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.394   1.501   1.276  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.673   0.002   0.738  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.294   1.739  -0.708  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.730   3.557   0.734  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.090   3.801   0.211  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.759   4.282   2.695  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.301   4.450   1.808  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.654   2.277   3.437  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.325   1.139   6.559  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.389   0.685   5.234  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.695   4.568   5.798  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.700   2.558   7.945  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.139   4.176   8.493  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.505   5.619   7.037  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.173   5.654   5.300  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.889   6.037   6.453  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.215   3.483   5.277  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.273   3.107   6.991  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.295   1.077   5.582  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.904   1.075   6.623  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.049   1.883   3.693  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.260   4.410   4.552  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3   22   21    1                                             
CONECT    3    4    2   56   57                                             
CONECT    4    5    3   58   59                                             
CONECT    5    4    6   16   60                                             
CONECT    6    7    5                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24   15                                             
CONECT   10   11    9   61   62                                             
CONECT   11   10   12   23   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   14   15   12   66                                             
CONECT   14   13   67                                                       
CONECT   15   16   68   13    9                                             
CONECT   16   15    5   22   17                                             
CONECT   17   18   16   69   70                                             
CONECT   18   19   17                                                       
CONECT   19   20   22   18   71                                             
CONECT   20   21   19                                                       
CONECT   21    2   20   72   73                                             
CONECT   22    2   19   16   74                                             
CONECT   23   24   28   11                                                  
CONECT   24   25   23    9                                                  
CONECT   25   26   24                                                       
CONECT   26   33   25   27   29                                             
CONECT   27   26   28   75   76                                             
CONECT   28   23   27   77   78                                             
CONECT   29   31   26   30                                                  
CONECT   30   29                                                            
CONECT   31   50   37   32   29                                             
CONECT   32   31   33   79   80                                             
CONECT   33   34   32   26   81                                             
CONECT   34   35   33   82   83                                             
CONECT   35   37   34   36   84                                             
CONECT   36   35   85                                                       
CONECT   37   38   31   35   86                                             
CONECT   38   37   39   52   48                                             
CONECT   39   38   40   87   88                                             
CONECT   40   41   39                                                       
CONECT   41   42   52   40   89                                             
CONECT   42   43   41                                                       
CONECT   43   44   42   90   91                                             
CONECT   44   45   52   43   46                                             
CONECT   45   44   92   93   94                                             
CONECT   46   47   44   95   96                                             
CONECT   47   46   48   97   98                                             
CONECT   48   49   47   38   99                                             
CONECT   49   48   50                                                       
CONECT   50   31   49   51                                                  
CONECT   51   50                                                            
CONECT   52   44   41   38  100                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   19                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   41                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   52                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  224    0
END

RDKit          3D

100112  0  0  0  0  0  0  0  0999 V2000
    3.6523   -3.9537   -6.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -3.6022   -6.3362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4177   -4.8780   -5.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -4.8537   -4.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744   -3.9807   -3.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0720   -4.0440   -2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -3.2045   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -3.2431   -0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -2.2916   -1.5045 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9694   -2.9359   -0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -1.7451   -0.9506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3414   -1.4083   -2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303   -1.9162   -3.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6613   -3.2583   -3.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -1.8329   -3.0036 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7680   -2.5222   -3.9010 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4401   -1.6840   -3.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912   -1.0326   -4.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -2.0559   -5.8862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7524   -1.8517   -7.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5927   -2.9801   -7.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -2.4226   -5.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0075   -0.6935   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.0252   -0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.2956   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.8127    0.5218 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2062    1.5255    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    0.5611    0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    0.3977    1.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.0831    2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    0.8162    2.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4381    0.9764    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.7234    0.3462 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7153    3.1732    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    3.3805    2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1376    3.6474    2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    2.1848    3.2577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1251    2.2192    4.6738 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8263    1.5178    5.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    2.5303    6.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    3.7627    6.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6626    4.0303    7.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    3.6156    7.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    3.8895    6.3205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7523    5.3864    6.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    3.0556    6.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    1.5991    5.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.4920    4.5317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2383    0.0989    4.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -0.2837    3.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.4744    3.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    3.6240    5.3078 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0722   -4.5193   -5.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -3.0572   -6.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -4.5814   -7.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -5.0999   -6.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -5.7510   -5.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -4.5338   -4.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -5.8814   -4.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -4.4504   -3.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223   -3.7997   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -3.3029    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991   -1.9075   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₁₂

Average Mass

720.8120 Da

Monoisotopic Mass

720.31458 Da

IUPAC Name

(1S,1'S,2'S,3'R,4S,5'S,7R,8'S,10R,11'S,13S,14S,14'R,15R,17S,17'S,20'R,21S,25R)-3',15-dihydroxy-7,14'-dimethyl-3,9,10',11,16',18',22-heptaoxaspiro[heptacyclo[15.6.1.1^{7,10}.0^{1,14}.0^{4,13}.0^{18,23}.0^{13,25}]pentacosane-21,6'-hexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan]-18(23)-ene-2,7',9'-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])C3=C(O[C@@]4(C(=O)[C@@]56C(=O)O[C@@]7([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])C([H])([H])O[C@@]9([H])OC([H])([H])[C@@]7([C@@]89[H])[C@]5([H])[C@]([H])(O[H])C([H])([H])[C@]4([H])C6([H])[H])C([H])([H])C3([H])[H])[C@]3(C(=O)O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])C([H])([H])O[C@]6([H])OC([H])([H])[C@@]4([C@@]56[H])[C@]13[H])C2([H])[H]

InChI Identifier

InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1

InChI Key

UKVLVCQUVUORIL-FYCBEMGRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon sculponeatus	JEOL database	Li, L. -M., et al, J. Nat. Prod. 72, 1851 (2009)

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	1.73	ALOGPS
logP	1.19	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	156.28 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	176.57 m³·mol⁻¹	ChemAxon
Polarizability	74.28 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Li, L. -M., et al. (2009). Li, L. -M., et al, J. Nat. Prod. 72, 1851 (2009). J. Nat. Prod..

Showing NP-Card for sculponin D (NP0034859)

MOL for NP0034859 (sculponin D)

3D MOL for NP0034859 (sculponin D)

3D SDF for NP0034859 (sculponin D)

3D-SDF for NP0034859 (sculponin D)

PDB for NP0034859 (sculponin D)

3D PDB for NP0034859 (sculponin D)

SMILES for NP0034859 (sculponin D)

INCHI for NP0034859 (sculponin D)

Structure for NP0034859 (sculponin D)

3D Structure for NP0034859 (sculponin D)