NP-MRD: Showing NP-Card for sculponin O (NP0042963)

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Record Information

Version

2.0

Created at

2021-06-21 00:29:35 UTC

Updated at

2021-06-30 00:18:22 UTC

NP-MRD ID

NP0042963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sculponin O

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3093770 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. sculponin O is found in Isodon sculponeatus. sculponin O was first documented in 2013 (Jiang, H. -Y., et al.). Based on a literature review very few articles have been published on CHEMBL3093770.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102293D          

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     RDKit          3D

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    2.7867   -2.9043   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -2.6230   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -3.4210   -4.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -4.1858   -3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.6827   -3.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.3895   -4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.7247   -3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.5839   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.6554   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -2.3889   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 13 14  1  1  0  0  0
 21 19  1  0  0  0  0
 12 39  1  1  0  0  0
 23 24  1  0  0  0  0
 19 20  1  6  0  0  0
 13 12  1  0  0  0  0
 19 18  1  0  0  0  0
  5 25  1  6  0  0  0
  5  3  1  0  0  0  0
 25 24  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  5 12  1  0  0  0  0
  2  1  2  3  0  0  0
 19 27  1  0  0  0  0
 27 53  1  6  0  0  0
 27 13  1  0  0  0  0
 27 16  1  0  0  0  0
 23 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 22 21  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
 12 10  1  0  0  0  0
  7  8  1  1  0  0  0
 18 17  1  0  0  0  0
 10  9  1  0  0  0  0
 16 42  1  1  0  0  0
  9  7  1  0  0  0  0
 10 11  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 52  1  6  0  0  0
 10 37  1  6  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
  3 30  1  6  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
  4 31  1  0  0  0  0
  8 34  1  0  0  0  0
 11 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@@]2(O[H])C([H])([H])[C@@]11C(=O)O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C([H])([H])O[C@@]5([H])OC([H])([H])[C@@]3([C@@]45[H])[C@]1([H])[C@]([H])(O[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-9-14(22)19-6-18(9,24)5-10(21)12(19)20-8-26-15-13(20)17(2,7-25-15)4-3-11(20)27-16(19)23/h10-15,21-22,24H,1,3-8H2,2H3/t10-,11+,12-,13-,14-,15+,17+,18+,19+,20+/m1/s1

> <INCHI_KEY>
WNCXXTYZZHJBOB-FQCJEYDISA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.63492299120086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.9859801803333343

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.232056874486368

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.575053206724526

> <JCHEM_PKA_STRONGEST_BASIC>
-2.897196852662737

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
91.0936

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
   -0.2547    0.7820    4.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.9213    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.7876    2.5162 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9665   -0.4001    2.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.7908    1.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1980    1.8402    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656    1.2850    2.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9673    2.2581    2.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349    0.0454    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.6902    0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6319   -0.1621   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -0.6366    0.5461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1181   -1.1135   -0.7810 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824   -1.7140   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -3.0723   -0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -3.5430   -0.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7242   -4.2940   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -3.4254   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -2.4897   -2.9945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6079   -3.2241   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -1.1802   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.2034   -3.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.1184   -1.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2004    1.0348   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    1.3910    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    2.2191    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.3234   -1.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5384    0.5355    5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    0.9044    4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    1.6431    2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -0.2664    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    2.8446    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    1.9615    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    2.9297    3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.3353    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.6520    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -1.7359    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -0.2493   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.3725    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.2264    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.7086   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -4.1941   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -4.0254   -4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -2.9043   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -2.6230   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -3.4210   -4.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -4.1858   -3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.6827   -3.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.3895   -4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.7247   -3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.5839   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.6554   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -2.3889   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 13 14  1  1
 21 19  1  0
 12 39  1  1
 23 24  1  0
 19 20  1  6
 13 12  1  0
 19 18  1  0
  5 25  1  6
  5  3  1  0
 25 24  1  0
  3  2  1  0
  7  2  1  0
  5 12  1  0
  2  1  2  3
 19 27  1  0
 27 53  1  6
 27 13  1  0
 27 16  1  0
 23 13  1  0
 14 15  1  0
 16 15  1  0
 22 21  1  0
 16 17  1  0
 22 23  1  0
  3  4  1  0
  5  6  1  0
 25 26  2  0
 12 10  1  0
  7  8  1  1
 18 17  1  0
 10  9  1  0
 16 42  1  1
  9  7  1  0
 10 11  1  0
 22 50  1  0
 22 51  1  0
 21 48  1  0
 21 49  1  0
 23 52  1  6
 10 37  1  6
  9 35  1  0
  9 36  1  0
  6 32  1  0
  6 33  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 18 43  1  0
 18 44  1  0
  3 30  1  6
  1 28  1  0
  1 29  1  0
 14 40  1  0
 14 41  1  0
  4 31  1  0
  8 34  1  0
 11 38  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      -0.255   0.782   4.522  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.027   0.921   3.207  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.311   0.788   2.516  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.966  -0.400   2.914  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.932   0.791   1.005  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.198   1.840   1.041  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.066   1.285   2.162  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.967   2.258   2.652  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.835   0.045   1.690  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.150  -0.690   0.527  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.632  -0.162  -0.709  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.407  -0.637   0.546  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.118  -1.113  -0.781  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.482  -1.714  -0.384  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.213  -3.072  -0.038  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.173  -3.543  -0.892  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.724  -4.294  -1.975  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.826  -3.425  -3.103  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.624  -2.490  -2.994  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.608  -3.224  -3.575  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.813  -1.180  -3.768  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.755  -0.203  -3.083  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.265   0.118  -1.673  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.200   1.035  -1.089  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.081   1.391   0.210  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.853   2.219   0.685  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.451  -2.323  -1.472  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.538   0.536   5.220  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.254   0.904   4.932  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.939   1.643   2.793  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.278  -0.266   3.826  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.176   2.845   1.289  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.730   1.962   0.092  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.449   2.930   3.129  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.852   0.335   1.396  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.958  -0.652   2.529  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.477  -1.736   0.564  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.603  -0.249  -0.711  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.668  -1.373   1.317  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.955  -1.226   0.473  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.213  -1.709  -1.197  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.513  -4.194  -0.312  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.826  -4.025  -4.019  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.787  -2.904  -3.053  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.516  -2.623  -3.454  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.479  -3.421  -4.645  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.780  -4.186  -3.079  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.159  -0.683  -3.891  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.180  -1.389  -4.780  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.807   0.725  -3.666  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.782  -0.584  -3.070  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.318   0.655  -1.787  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.613  -2.389  -1.241  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    3    7    1                                                  
CONECT    3    5    2    4   30                                             
CONECT    4    3   31                                                       
CONECT    5   25    3   12    6                                             
CONECT    6    7    5   32   33                                             
CONECT    7    6    2    8    9                                             
CONECT    8    7   34                                                       
CONECT    9   10    7   35   36                                             
CONECT   10   12    9   11   37                                             
CONECT   11   10   38                                                       
CONECT   12   39   13    5   10                                             
CONECT   13   14   12   27   23                                             
CONECT   14   13   15   40   41                                             
CONECT   15   14   16                                                       
CONECT   16   27   15   17   42                                             
CONECT   17   16   18                                                       
CONECT   18   19   17   43   44                                             
CONECT   19   21   20   18   27                                             
CONECT   20   19   45   46   47                                             
CONECT   21   19   22   48   49                                             
CONECT   22   21   23   50   51                                             
CONECT   23   24   13   22   52                                             
CONECT   24   23   25                                                       
CONECT   25    5   24   26                                                  
CONECT   26   25                                                            
CONECT   27   19   53   13   16                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   27                                                            
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
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   -0.0269    0.9213    3.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0656    1.2850    2.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6241   -2.4897   -2.9945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6079   -3.2241   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -1.1802   -3.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.2034   -3.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.1184   -1.6729 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2004    1.0348   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    1.3910    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    2.2191    0.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.3234   -1.4722 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5384    0.5355    5.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2783   -0.2664    3.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763    2.8446    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    1.9615    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491    2.9297    3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524    0.3353    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -0.6520    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -1.7359    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -0.2493   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -1.3725    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.2264    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.7086   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127   -4.1941   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -4.0254   -4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -2.9043   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -2.6230   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -3.4210   -4.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -4.1858   -3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.6827   -3.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.3895   -4.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.7247   -3.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -0.5839   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.6554   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -2.3889   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 13 14  1  1
 21 19  1  0
 12 39  1  1
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 19 20  1  6
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  5 25  1  6
  5  3  1  0
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  3  2  1  0
  7  2  1  0
  5 12  1  0
  2  1  2  3
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 27 16  1  0
 23 13  1  0
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 16 15  1  0
 22 21  1  0
 16 17  1  0
 22 23  1  0
  3  4  1  0
  5  6  1  0
 25 26  2  0
 12 10  1  0
  7  8  1  1
 18 17  1  0
 10  9  1  0
 16 42  1  1
  9  7  1  0
 10 11  1  0
 22 50  1  0
 22 51  1  0
 21 48  1  0
 21 49  1  0
 23 52  1  6
 10 37  1  6
  9 35  1  0
  9 36  1  0
  6 32  1  0
  6 33  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 18 43  1  0
 18 44  1  0
  3 30  1  6
  1 28  1  0
  1 29  1  0
 14 40  1  0
 14 41  1  0
  4 31  1  0
  8 34  1  0
 11 38  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,2S,3R,5R,7R,8S,11S,14R,17S,20R)-3,5,7-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.1^{5,8}.0^{1,11}.0^{2,8}.0^{17,20}]henicosan-9-one

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[H])[C@@]2(O[H])C([H])([H])[C@@]11C(=O)O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C([H])([H])O[C@@]5([H])OC([H])([H])[C@@]3([C@@]45[H])[C@]1([H])[C@]([H])(O[H])C2([H])[H]

InChI Identifier

InChI=1S/C20H26O7/c1-9-14(22)19-6-18(9,24)5-10(21)12(19)20-8-26-15-13(20)17(2,7-25-15)4-3-11(20)27-16(19)23/h10-15,21-22,24H,1,3-8H2,2H3/t10-,11+,12-,13-,14-,15+,17+,18+,19+,20+/m1/s1

InChI Key

WNCXXTYZZHJBOB-FQCJEYDISA-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

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Furofuran
Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	-0.17	ALOGPS
logP	-0.99	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	13.58	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	91.09 m³·mol⁻¹	ChemAxon
Polarizability	37.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

31129909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72947649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 O (NP0042963)

MOL for NP0042963 (sculponin O)

3D MOL for NP0042963 (sculponin O)

3D SDF for NP0042963 (sculponin O)

3D-SDF for NP0042963 (sculponin O)

PDB for NP0042963 (sculponin O)

3D PDB for NP0042963 (sculponin O)

SMILES for NP0042963 (sculponin O)

INCHI for NP0042963 (sculponin O)

Structure for NP0042963 (sculponin O)

3D Structure for NP0042963 (sculponin O)