NP-MRD: Showing NP-Card for sculponin G (NP0034862)

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Record Information

Version

2.0

Created at

2021-06-20 18:28:12 UTC

Updated at

2021-06-30 00:05:31 UTC

NP-MRD ID

NP0034862

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sculponin G

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120283D          

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     RDKit          3D

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    1.7164    0.9664    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.9289   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -3.0505   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  1  0  0  0
 27 19  1  0  0  0  0
 12 11  1  0  0  0  0
  5 25  1  1  0  0  0
 25 24  1  0  0  0  0
  5 11  1  0  0  0  0
 27 12  1  0  0  0  0
 19 17  1  0  0  0  0
 15 16  1  0  0  0  0
 27 15  1  0  0  0  0
 23 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 37  1  6  0  0  0
 22 21  1  0  0  0  0
  5  3  1  0  0  0  0
 22 23  1  0  0  0  0
  7  2  1  0  0  0  0
 21 19  1  0  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  2  0  0  0  0
 11  9  1  0  0  0  0
 25 26  2  0  0  0  0
  9  8  1  0  0  0  0
 15 14  1  0  0  0  0
 13 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 17 16  1  0  0  0  0
  7  6  1  0  0  0  0
 17 18  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 50  1  1  0  0  0
  9 35  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  7 32  1  6  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 27 51  1  1  0  0  0
 17 41  1  6  0  0  0
 15 40  1  6  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 10 36  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@@]2([H])OC([H])([H])[C@]34[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])OC(=O)[C@@]12C(=O)C(=C([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]42[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-8-9-5-10(21)12-19(6-9,14(8)22)17(24)26-11-3-4-18(2)13-15(27-16(18)23)25-7-20(11,12)13/h9-13,15-16,21,23H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,15-,16-,18-,19+,20+/m1/s1

> <INCHI_KEY>
SJWINKDBDHFDEN-NEBVZMRISA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.405

> <EXACT_MASS>
376.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.133638065401385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,5S,8S,11S,14R,15R,17R,20S)-3,15-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosane-7,9-dione

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.8014442586666668

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.847879316860578

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.886481928358831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8655468977573575

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
90.0225

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5S,8S,11S,14R,15R,17R,20S)-3,15-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosane-7,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
    1.9803   -2.9947   -6.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -2.5760   -5.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -1.3983   -4.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -0.8174   -5.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -1.1697   -3.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0635   -1.7958   -3.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -3.0928   -4.0106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0111   -4.0789   -3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -3.4167   -2.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0545   -3.2992   -0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -2.0203   -2.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0408   -1.1869   -1.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1207   -0.3356   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -1.1909   -1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -2.0290   -0.5182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9453   -1.5140    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.7501    1.3840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6377   -0.6699    2.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.4905    1.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7839   -2.6906    2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -0.5954    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    0.3968    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.3287   -0.6148 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5521    0.6628   -1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.2956   -2.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    1.1242   -3.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.0256   -0.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3517   -2.4933   -7.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -3.8390   -6.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.1509   -3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -1.9459   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -3.5454   -4.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -4.6386   -3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -4.8165   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -4.1002   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -4.1985   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.2621   -3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    0.5525   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.0008   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -3.0271   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    0.2658    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -0.2484    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -3.3027    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -2.3552    3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -3.3425    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.2204    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -0.0517    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.1499    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.9664    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.9289   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -3.0505   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 19 20  1  1
 27 19  1  0
 12 11  1  0
  5 25  1  1
 25 24  1  0
  5 11  1  0
 27 12  1  0
 19 17  1  0
 15 16  1  0
 27 15  1  0
 23 12  1  0
 12 13  1  6
 11 37  1  6
 22 21  1  0
  5  3  1  0
 22 23  1  0
  7  2  1  0
 21 19  1  0
  2  1  2  3
  2  3  1  0
  5  6  1  0
  3  4  2  0
 11  9  1  0
 25 26  2  0
  9  8  1  0
 15 14  1  0
 13 14  1  0
  8  7  1  0
  9 10  1  0
 17 16  1  0
  7  6  1  0
 17 18  1  0
 22 48  1  0
 22 49  1  0
 21 46  1  0
 21 47  1  0
 23 50  1  1
  9 35  1  1
  8 33  1  0
  8 34  1  0
  7 32  1  6
  6 30  1  0
  6 31  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 27 51  1  1
 17 41  1  6
 15 40  1  6
 13 38  1  0
 13 39  1  0
  1 28  1  0
  1 29  1  0
 10 36  1  0
 18 42  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       1.980  -2.995  -6.436  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.022  -2.576  -5.169  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.260  -1.398  -4.648  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.387  -0.817  -5.270  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.648  -1.170  -3.199  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.063  -1.796  -3.242  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.834  -3.093  -4.011  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.011  -4.079  -3.162  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.213  -3.417  -2.017  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.054  -3.299  -0.873  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.620  -2.020  -2.365  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.041  -1.187  -1.156  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.121  -0.336  -1.708  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.264  -1.191  -1.666  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.151  -2.029  -0.518  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.945  -1.514   0.550  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.090  -0.750   1.384  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.638  -0.670   2.680  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.744  -1.490   1.362  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.784  -2.691   2.343  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.437  -0.595   1.763  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.841   0.397   0.684  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.185  -0.329  -0.615  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.552   0.663  -1.585  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.801   0.296  -2.865  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.208   1.124  -3.672  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.683  -2.026  -0.082  0.00  0.00           C+0
HETATM   28  H   UNK     0       1.352  -2.493  -7.168  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.571  -3.839  -6.774  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.768  -1.151  -3.789  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.504  -1.946  -2.252  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.772  -3.545  -4.347  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.321  -4.639  -3.806  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.701  -4.816  -2.732  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.401  -4.100  -1.744  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.310  -4.199  -0.594  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.235  -2.262  -3.017  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.335   0.553  -1.108  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.979   0.001  -2.740  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.516  -3.027  -0.779  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.019   0.266   0.985  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.505  -0.248   2.554  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.121  -3.303   2.249  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.842  -2.355   3.385  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.644  -3.342   2.151  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.311  -1.220   1.989  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.203  -0.052   2.687  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.062   1.150   0.524  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.716   0.966   1.020  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.078  -0.929  -0.411  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.312  -3.050  -0.052  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    7    1    3                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   25   11    3    6                                             
CONECT    6    5    7   30   31                                             
CONECT    7    2    8    6   32                                             
CONECT    8    9    7   33   34                                             
CONECT    9   11    8   10   35                                             
CONECT   10    9   36                                                       
CONECT   11   12    5   37    9                                             
CONECT   12   11   27   23   13                                             
CONECT   13   12   14   38   39                                             
CONECT   14   15   13                                                       
CONECT   15   16   27   14   40                                             
CONECT   16   15   17                                                       
CONECT   17   19   16   18   41                                             
CONECT   18   17   42                                                       
CONECT   19   20   27   17   21                                             
CONECT   20   19   43   44   45                                             
CONECT   21   22   19   46   47                                             
CONECT   22   21   23   48   49                                             
CONECT   23   24   12   22   50                                             
CONECT   24   23   25                                                       
CONECT   25    5   24   26                                                  
CONECT   26   25                                                            
CONECT   27   19   12   15   51                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   27                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

RDKit          3D

51 56  0  0  0  0  0  0  0  0999 V2000
    1.9803   -2.9947   -6.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0215   -2.5760   -5.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -1.3983   -4.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -0.8174   -5.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -1.1697   -3.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0635   -1.7958   -3.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -3.0928   -4.0106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0111   -4.0789   -3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -3.4167   -2.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0545   -3.2992   -0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -2.0203   -2.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0408   -1.1869   -1.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1207   -0.3356   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636   -1.1909   -1.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -2.0290   -0.5182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9453   -1.5140    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.7501    1.3840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6377   -0.6699    2.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -1.4905    1.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7839   -2.6906    2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -0.5954    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    0.3968    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -0.3287   -0.6148 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5521    0.6628   -1.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.2956   -2.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    1.1242   -3.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.0256   -0.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3517   -2.4933   -7.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -3.8390   -6.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.1509   -3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038   -1.9459   -2.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -3.5454   -4.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -4.6386   -3.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -4.8165   -2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -4.1002   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -4.1985   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.2621   -3.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354    0.5525   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9785    0.0008   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -3.0271   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    0.2658    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -0.2484    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -3.3027    2.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -2.3552    3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -3.3425    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.2204    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -0.0517    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.1499    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.9664    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.9289   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -3.0505   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 19 20  1  1
 27 19  1  0
 12 11  1  0
  5 25  1  1
 25 24  1  0
  5 11  1  0
 27 12  1  0
 19 17  1  0
 15 16  1  0
 27 15  1  0
 23 12  1  0
 12 13  1  6
 11 37  1  6
 22 21  1  0
  5  3  1  0
 22 23  1  0
  7  2  1  0
 21 19  1  0
  2  1  2  3
  2  3  1  0
  5  6  1  0
  3  4  2  0
 11  9  1  0
 25 26  2  0
  9  8  1  0
 15 14  1  0
 13 14  1  0
  8  7  1  0
  9 10  1  0
 17 16  1  0
  7  6  1  0
 17 18  1  0
 22 48  1  0
 22 49  1  0
 21 46  1  0
 21 47  1  0
 23 50  1  1
  9 35  1  1
  8 33  1  0
  8 34  1  0
  7 32  1  6
  6 30  1  0
  6 31  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 27 51  1  1
 17 41  1  6
 15 40  1  6
 13 38  1  0
 13 39  1  0
  1 28  1  0
  1 29  1  0
 10 36  1  0
 18 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₇

Average Mass

376.4050 Da

Monoisotopic Mass

376.15220 Da

IUPAC Name

(1S,2S,3R,5S,8S,11S,14R,15R,17R,20S)-3,15-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosane-7,9-dione

Traditional Name

(1S,2S,3R,5S,8S,11S,14R,15R,17R,20S)-3,15-dihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosane-7,9-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])O[C@@]2([H])OC([H])([H])[C@]34[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])OC(=O)[C@@]12C(=O)C(=C([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]42[H]

InChI Identifier

InChI=1S/C20H24O7/c1-8-9-5-10(21)12-19(6-9,14(8)22)17(24)26-11-3-4-18(2)13-15(27-16(18)23)25-7-20(11,12)13/h9-13,15-16,21,23H,1,3-7H2,2H3/t9-,10-,11+,12-,13-,15-,16-,18-,19+,20+/m1/s1

InChI Key

SJWINKDBDHFDEN-NEBVZMRISA-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	0.04	ALOGPS
logP	0.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.89	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	90.02 m³·mol⁻¹	ChemAxon
Polarizability	37.13 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

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 G (NP0034862)

MOL for NP0034862 (sculponin G)

3D MOL for NP0034862 (sculponin G)

3D SDF for NP0034862 (sculponin G)

3D-SDF for NP0034862 (sculponin G)

PDB for NP0034862 (sculponin G)

3D PDB for NP0034862 (sculponin G)

SMILES for NP0034862 (sculponin G)

INCHI for NP0034862 (sculponin G)

Structure for NP0034862 (sculponin G)

3D Structure for NP0034862 (sculponin G)