NP-MRD: Showing NP-Card for sculponin S (NP0042967)

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Record Information

Version

1.0

Created at

2021-06-21 00:29:45 UTC

Updated at

2021-06-30 00:18:23 UTC

NP-MRD ID

NP0042967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sculponin S

Provided By

JEOL Database JEOL Logo

Description

sculponin S is found in Isodon sculponeatus. It was first documented in 2013 (Jiang, H. -Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102293D          

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M  END

     RDKit          3D

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  Mrv1652306212102293D          

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    2.6061    0.4417    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    3.6969    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    3.7893    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.4565   -3.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.0848   -5.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.0683   -4.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -1.8115   -4.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 17 18  1  6  0  0  0
  4  2  1  0  0  0  0
 16 45  1  6  0  0  0
  6  7  1  0  0  0  0
  2  1  1  6  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
 10  8  1  1  0  0  0
 10 26  1  0  0  0  0
  8  7  1  0  0  0  0
 26 23  1  0  0  0  0
 12 23  1  0  0  0  0
 10 16  1  0  0  0  0
 23 24  1  0  0  0  0
  2 22  1  0  0  0  0
 22 49  1  6  0  0  0
 22 17  1  0  0  0  0
 14 15  1  0  0  0  0
  6 17  1  0  0  0  0
 22 20  1  0  0  0  0
  5  4  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  2  0  0  0  0
 10 11  1  0  0  0  0
  8  9  2  0  0  0  0
 16 14  1  0  0  0  0
  4 21  1  0  0  0  0
 14 13  1  0  0  0  0
 23 25  1  6  0  0  0
 20 21  1  0  0  0  0
 13 12  1  0  0  0  0
 20 48  1  1  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  4 34  1  1  0  0  0
  6 37  1  6  0  0  0
 14 43  1  6  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 12 40  1  6  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 15 44  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]3(C(=O)[C@]2(O[H])C([H])([H])[H])C(=O)O[C@@]2([H])C([H])([H])[C@@]4([H])O[C@@]5([H])OC([H])([H])[C@@]2([C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-17(2)10-5-11-20(7-25-14(26-10)13(17)20)12-9(21)4-8-6-19(12,16(23)27-11)15(22)18(8,3)24/h8-14,21,24H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14-,18+,19+,20+/m1/s1

> <INCHI_KEY>
OULZISXDECDWIJ-WPAHRGKHSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.364377666135766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-14,17-dihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.1^{6,9}.0^{1,13}.0^{4,12}.0^{8,12}]icosane-2,18-dione

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.3311803299999994

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.8662981320436

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.004278013640121

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8628251828481313

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
90.44039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-14,17-dihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.1^{6,9}.0^{1,13}.0^{4,12}.0^{8,12}]icosane-2,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
   -1.4162    3.8064    2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.5775    2.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5236    4.9490    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    2.4582    3.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2852    1.0910    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.8803    1.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2911   -0.5274    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -0.9534    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.1541   -0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    0.1016   -0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3825    0.1494   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.8634   -3.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849    2.3483   -2.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.6380   -1.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5420    2.7976   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.5221   -0.6011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7933    1.6221    0.9339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1469    0.8846    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    1.8474    1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    2.8085    2.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7411    2.3239    3.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    3.0616    1.5123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2194    0.0060   -3.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2021    0.6663   -4.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.1850   -4.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.3448   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.8571   -2.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    4.5309    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    2.9162    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    4.2220    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    5.3113    3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    4.9206    3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    5.7011    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    2.7133    4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    0.2818    3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    0.9995    3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    1.1990    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.8606   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    0.6436   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    0.7992   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    2.9293   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    2.7270   -3.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    3.5958   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    3.5383   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.6619   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.0852    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.4417    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    3.6969    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    3.7893    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.4565   -3.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.0848   -5.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.0683   -4.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -1.8115   -4.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 17 18  1  6
  4  2  1  0
 16 45  1  6
  6  7  1  0
  2  1  1  6
 17 16  1  0
  2  3  1  0
 10  8  1  1
 10 26  1  0
  8  7  1  0
 26 23  1  0
 12 23  1  0
 10 16  1  0
 23 24  1  0
  2 22  1  0
 22 49  1  6
 22 17  1  0
 14 15  1  0
  6 17  1  0
 22 20  1  0
  5  4  1  0
 18 19  1  0
 20 19  1  0
  5  6  1  0
 26 27  2  0
 10 11  1  0
  8  9  2  0
 16 14  1  0
  4 21  1  0
 14 13  1  0
 23 25  1  6
 20 21  1  0
 13 12  1  0
 20 48  1  1
  5 35  1  0
  5 36  1  0
  4 34  1  1
  6 37  1  6
 14 43  1  6
 13 41  1  0
 13 42  1  0
 12 40  1  6
 11 38  1  0
 11 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 15 44  1  0
 18 46  1  0
 18 47  1  0
 25 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.416   3.806   2.229  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.051   3.578   2.599  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.524   4.949   3.168  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.294   2.458   3.618  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.285   1.091   3.196  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.329   0.880   1.667  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.291  -0.527   1.375  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.137  -0.953   0.097  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.152  -2.154  -0.156  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.033   0.102  -0.984  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.383   0.149  -1.735  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.991   0.863  -3.031  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.685   2.348  -2.723  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.336   2.638  -1.246  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.542   2.798  -0.519  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.519   1.522  -0.601  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.793   1.622   0.934  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.147   0.885   1.209  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.049   1.847   1.729  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.256   2.809   2.389  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.741   2.324   3.644  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.026   3.062   1.512  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.219   0.006  -3.488  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.202   0.666  -4.440  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.274  -1.185  -4.094  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.852  -0.345  -2.140  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.958  -0.857  -2.021  0.00  0.00           O+0
HETATM   28  H   UNK     0      -1.498   4.531   1.412  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.972   2.916   1.950  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.967   4.222   3.083  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.169   5.311   3.938  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.505   4.921   3.648  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.563   5.701   2.372  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.036   2.713   4.630  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.285   0.282   3.669  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.311   1.000   3.576  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.311   1.199   1.315  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.758  -0.861  -1.953  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.182   0.644  -1.178  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.801   0.799  -3.767  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.578   2.929  -2.988  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.112   2.727  -3.368  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.193   3.596  -1.197  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.040   3.538  -0.912  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.497   1.662  -1.088  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.061   0.085   1.953  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.606   0.442   0.321  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.868   3.697   2.569  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.256   3.789   0.730  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.786   1.456  -3.958  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.681   1.085  -5.307  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.917  -0.068  -4.829  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.474  -1.812  -4.153  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    4    1    3   22                                             
CONECT    3    2   31   32   33                                             
CONECT    4    2    5   21   34                                             
CONECT    5    4    6   35   36                                             
CONECT    6    7   17    5   37                                             
CONECT    7    6    8                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   26   16   11                                             
CONECT   11   12   10   38   39                                             
CONECT   12   11   23   13   40                                             
CONECT   13   14   12   41   42                                             
CONECT   14   15   16   13   43                                             
CONECT   15   14   44                                                       
CONECT   16   45   17   10   14                                             
CONECT   17   18   16   22    6                                             
CONECT   18   17   19   46   47                                             
CONECT   19   18   20                                                       
CONECT   20   22   19   21   48                                             
CONECT   21    4   20                                                       
CONECT   22    2   49   17   20                                             
CONECT   23   26   12   24   25                                             
CONECT   24   23   50   51   52                                             
CONECT   25   23   53                                                       
CONECT   26   10   23   27                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   22                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

RDKit          3D

53 58  0  0  0  0  0  0  0  0999 V2000
   -1.4162    3.8064    2.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.5775    2.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5236    4.9490    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    2.4582    3.6182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2852    1.0910    3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    0.8803    1.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2911   -0.5274    1.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -0.9534    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.1541   -0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    0.1016   -0.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3825    0.1494   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.8634   -3.0309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849    2.3483   -2.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.6380   -1.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5420    2.7976   -0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    1.5221   -0.6011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7933    1.6221    0.9339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1469    0.8846    1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    1.8474    1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    2.8085    2.3889 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7411    2.3239    3.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    3.0616    1.5123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2194    0.0060   -3.4877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2021    0.6663   -4.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -1.1850   -4.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -0.3448   -2.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.8571   -2.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    4.5309    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    2.9162    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    4.2220    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    5.3113    3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    4.9206    3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    5.7011    2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    2.7133    4.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852    0.2818    3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    0.9995    3.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    1.1990    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.8606   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    0.6436   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    0.7992   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    2.9293   -2.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    2.7270   -3.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    3.5958   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0398    3.5383   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.6619   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.0852    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    0.4417    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    3.6969    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    3.7893    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.4565   -3.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    1.0848   -5.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.0683   -4.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -1.8115   -4.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 17 18  1  6
  4  2  1  0
 16 45  1  6
  6  7  1  0
  2  1  1  6
 17 16  1  0
  2  3  1  0
 10  8  1  1
 10 26  1  0
  8  7  1  0
 26 23  1  0
 12 23  1  0
 10 16  1  0
 23 24  1  0
  2 22  1  0
 22 49  1  6
 22 17  1  0
 14 15  1  0
  6 17  1  0
 22 20  1  0
  5  4  1  0
 18 19  1  0
 20 19  1  0
  5  6  1  0
 26 27  2  0
 10 11  1  0
  8  9  2  0
 16 14  1  0
  4 21  1  0
 14 13  1  0
 23 25  1  6
 20 21  1  0
 13 12  1  0
 20 48  1  1
  5 35  1  0
  5 36  1  0
  4 34  1  1
  6 37  1  6
 14 43  1  6
 13 41  1  0
 13 42  1  0
 12 40  1  6
 11 38  1  0
 11 39  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 15 44  1  0
 18 46  1  0
 18 47  1  0
 25 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₇

Average Mass

378.4210 Da

Monoisotopic Mass

378.16785 Da

IUPAC Name

(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-14,17-dihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.1^{6,9}.0^{1,13}.0^{4,12}.0^{8,12}]icosane-2,18-dione

Traditional Name

(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-14,17-dihydroxy-7,7,17-trimethyl-3,10,20-trioxahexacyclo[14.2.1.1^{6,9}.0^{1,13}.0^{4,12}.0^{8,12}]icosane-2,18-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2([H])C([H])([H])[C@]3(C(=O)[C@]2(O[H])C([H])([H])[H])C(=O)O[C@@]2([H])C([H])([H])[C@@]4([H])O[C@@]5([H])OC([H])([H])[C@@]2([C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]13[H]

InChI Identifier

InChI=1S/C20H26O7/c1-17(2)10-5-11-20(7-25-14(26-10)13(17)20)12-9(21)4-8-6-19(12,16(23)27-11)15(22)18(8,3)24/h8-14,21,24H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14-,18+,19+,20+/m1/s1

InChI Key

OULZISXDECDWIJ-WPAHRGKHSA-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	Jiang, H. -Y., et al, J. Nat. Prod. 76, 2113 (2013)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.45	ALOGPS
logP	0.33	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.44 m³·mol⁻¹	ChemAxon
Polarizability	37.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Jiang, H. -Y., et al. (2013). Jiang, H. -Y., et al, J. Nat. Prod. 76, 2113 (2013). J. Nat. Prod..

Showing NP-Card for sculponin S (NP0042967)

MOL for NP0042967 (sculponin S)

3D MOL for NP0042967 (sculponin S)

3D SDF for NP0042967 (sculponin S)

3D-SDF for NP0042967 (sculponin S)

PDB for NP0042967 (sculponin S)

3D PDB for NP0042967 (sculponin S)

SMILES for NP0042967 (sculponin S)

INCHI for NP0042967 (sculponin S)

Structure for NP0042967 (sculponin S)

3D Structure for NP0042967 (sculponin S)