NP-MRD: Showing NP-Card for sculponin P (NP0042964)

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Record Information

Version

2.0

Created at

2021-06-21 00:29:38 UTC

Updated at

2021-06-30 00:18:22 UTC

NP-MRD ID

NP0042964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sculponin P

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3093771 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. sculponin P is found in Isodon sculponeatus. It was first documented in 2013 (Jiang, H. -Y., et al.). Based on a literature review very few articles have been published on CHEMBL3093771.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102293D          

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     RDKit          3D

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  Mrv1652306212102293D          

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   -0.7880    3.3913   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    3.0585   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.0573   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.1364   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -2.8619   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -2.3036   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -4.4119    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -3.5155    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -3.1102    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.1020    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -1.7950   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -0.4225    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.3920    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    2.7694    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    2.8292    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.2461    4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.8879    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -2.8678    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -4.5939    3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -3.6391    4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984   -3.8077    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 18 19  1  1  0  0  0
  4  2  1  0  0  0  0
 17 47  1  1  0  0  0
  7  8  1  0  0  0  0
  2  1  1  1  0  0  0
 18 17  1  0  0  0  0
  2  3  1  0  0  0  0
 11  9  1  6  0  0  0
 11 27  1  0  0  0  0
  9  8  1  0  0  0  0
 27 24  1  0  0  0  0
 13 24  1  0  0  0  0
 11 17  1  0  0  0  0
 24 25  1  0  0  0  0
  2 23  1  0  0  0  0
 23 52  1  1  0  0  0
 23 18  1  0  0  0  0
 15 16  1  0  0  0  0
  7 18  1  0  0  0  0
 23 21  1  0  0  0  0
  6  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
  6  7  1  0  0  0  0
 21 22  1  0  0  0  0
 11 12  1  0  0  0  0
 27 28  2  0  0  0  0
 17 15  1  0  0  0  0
  9 10  2  0  0  0  0
 15 14  1  0  0  0  0
  4  5  1  0  0  0  0
 14 13  1  0  0  0  0
 24 26  1  6  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  4 35  1  6  0  0  0
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 14 44  1  0  0  0  0
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  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 25 53  1  0  0  0  0
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 25 55  1  0  0  0  0
 16 46  1  0  0  0  0
 21 50  1  6  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 22 51  1  0  0  0  0
  5 36  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC([H])([H])[C@]23[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]2([H])OC(=O)[C@@]12C(=O)[C@](O[H])(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]32[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O8/c1-17(2)10(22)5-11-20(7-27-14(23)13(17)20)12-9(21)4-8-6-19(12,16(25)28-11)15(24)18(8,3)26/h8-14,21-23,26H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14-,18+,19+,20+/m1/s1

> <INCHI_KEY>
FZFGOQVFSWJKRY-WPAHRGKHSA-N

> <FORMULA>
C20H28O8

> <MOLECULAR_WEIGHT>
396.436

> <EXACT_MASS>
396.178417862

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12496688110235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-6,9,14,17-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecane-2,18-dione

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.830523242333334

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.048821407385983

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08448046170583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8628251214730938

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
93.95049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-6,9,14,17-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecane-2,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
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   -5.5746   -0.5526    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -1.1621    0.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1466   -2.4490    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -3.3806    1.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0952   -2.9041    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -1.4178    1.0435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4196   -1.3002   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.4870    1.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9095    0.9943    0.7664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7255    1.9032    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    2.3874    2.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    2.0223    2.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1449    0.9035    3.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    1.6349    0.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5519   -3.2554    2.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0504   -3.6018    3.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -4.0764    1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -1.7886    2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -1.1954    2.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    5.0242   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    4.5157    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    4.2543    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    3.8394   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    2.1027   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    3.2072    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    1.6789   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    3.3913   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    3.0585   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.0573   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.1364   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -2.8619   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -2.3036   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -4.4119    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -3.5155    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -3.1102    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.1020    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -1.7950   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -0.4225    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.3920    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    2.7694    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    2.8292    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.2461    4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.8879    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -2.8678    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -4.5939    3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -3.6391    4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984   -3.8077    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 18 19  1  1
  4  2  1  0
 17 47  1  1
  7  8  1  0
  2  1  1  1
 18 17  1  0
  2  3  1  0
 11  9  1  6
 11 27  1  0
  9  8  1  0
 27 24  1  0
 13 24  1  0
 11 17  1  0
 24 25  1  0
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 23 52  1  1
 23 18  1  0
 15 16  1  0
  7 18  1  0
 23 21  1  0
  6  4  1  0
 19 20  1  0
 21 20  1  0
  6  7  1  0
 21 22  1  0
 11 12  1  0
 27 28  2  0
 17 15  1  0
  9 10  2  0
 15 14  1  0
  4  5  1  0
 14 13  1  0
 24 26  1  6
  6 37  1  0
  6 38  1  0
  4 35  1  6
  7 39  1  6
 15 45  1  1
 14 43  1  0
 14 44  1  0
 13 42  1  6
 12 40  1  0
 12 41  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
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 25 53  1  0
 25 54  1  0
 25 55  1  0
 16 46  1  0
 21 50  1  6
 19 48  1  0
 19 49  1  0
 22 51  1  0
  5 36  1  0
 26 56  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      -0.729   4.225   0.427  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.188   2.851  -0.046  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.355   3.010  -0.116  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.707   2.534  -1.474  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.468   3.634  -2.348  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.196   2.212  -1.477  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.462   0.958  -0.661  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.879   0.733  -0.633  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.374  -0.305   0.085  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.575  -0.553   0.062  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.372  -1.162   0.823  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.147  -2.449   0.001  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.530  -3.381   1.045  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.095  -2.904   1.359  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.824  -1.418   1.044  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.420  -1.300  -0.320  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.039  -0.487   1.310  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.910   0.994   0.766  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.725   1.903   1.712  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.831   2.387   2.727  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.497   2.022   2.395  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.145   0.904   3.191  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.504   1.635   0.914  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.552  -3.255   2.205  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.050  -3.602   3.597  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.678  -4.076   1.907  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.962  -1.789   2.078  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.633  -1.195   2.915  0.00  0.00           O+0
HETATM   29  H   UNK     0      -0.437   5.024  -0.265  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.328   4.516   1.402  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.817   4.254   0.493  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.647   3.839  -0.770  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.830   2.103  -0.506  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.781   3.207   0.875  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.153   1.679  -1.882  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.788   3.391  -3.234  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.798   3.059  -1.126  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.544   2.057  -2.507  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.026   0.136  -1.238  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.096  -2.862  -0.369  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.522  -2.304  -0.885  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.502  -4.412   0.674  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.408  -3.515   0.759  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.835  -3.110   2.400  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.033  -1.102   1.646  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.415  -1.795  -0.421  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.085  -0.423   2.407  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.555   1.392   2.211  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.156   2.769   1.204  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.196   2.829   2.644  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.168   1.246   4.102  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.272   0.888   0.723  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.334  -2.868   3.978  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.586  -4.594   3.607  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.882  -3.639   4.310  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.398  -3.808   2.510  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    4    1    3   23                                             
CONECT    3    2   32   33   34                                             
CONECT    4    2    6    5   35                                             
CONECT    5    4   36                                                       
CONECT    6    4    7   37   38                                             
CONECT    7    8   18    6   39                                             
CONECT    8    7    9                                                       
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11    9   27   17   12                                             
CONECT   12   13   11   40   41                                             
CONECT   13   12   24   14   42                                             
CONECT   14   15   13   43   44                                             
CONECT   15   16   17   14   45                                             
CONECT   16   15   46                                                       
CONECT   17   47   18   11   15                                             
CONECT   18   19   17   23    7                                             
CONECT   19   18   20   48   49                                             
CONECT   20   19   21                                                       
CONECT   21   23   20   22   50                                             
CONECT   22   21   51                                                       
CONECT   23    2   52   18   21                                             
CONECT   24   27   13   25   26                                             
CONECT   25   24   53   54   55                                             
CONECT   26   24   56                                                       
CONECT   27   11   24   28                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

RDKit          3D

56 60  0  0  0  0  0  0  0  0999 V2000
   -0.7290    4.2252    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877    2.8506   -0.0461 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3551    3.0098   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072    2.5338   -1.4740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4678    3.6342   -2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    2.2125   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    0.9582   -0.6613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8789    0.7332   -0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3738   -0.3045    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746   -0.5526    0.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -1.1621    0.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1466   -2.4490    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -3.3806    1.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0952   -2.9041    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -1.4178    1.0435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4196   -1.3002   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.4870    1.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9095    0.9943    0.7664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7255    1.9032    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    2.3874    2.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    2.0223    2.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1449    0.9035    3.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037    1.6349    0.9137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5519   -3.2554    2.2054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0504   -3.6018    3.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -4.0764    1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -1.7886    2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -1.1954    2.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    5.0242   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    4.5157    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    4.2543    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    3.8394   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    2.1027   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    3.2072    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    1.6789   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    3.3913   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    3.0585   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.0573   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.1364   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -2.8619   -0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5217   -2.3036   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -4.4119    0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -3.5155    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -3.1102    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.1020    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -1.7950   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -0.4225    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    1.3920    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    2.7694    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    2.8292    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684    1.2461    4.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    0.8879    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -2.8678    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -4.5939    3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821   -3.6391    4.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3984   -3.8077    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 18 19  1  1
  4  2  1  0
 17 47  1  1
  7  8  1  0
  2  1  1  1
 18 17  1  0
  2  3  1  0
 11  9  1  6
 11 27  1  0
  9  8  1  0
 27 24  1  0
 13 24  1  0
 11 17  1  0
 24 25  1  0
  2 23  1  0
 23 52  1  1
 23 18  1  0
 15 16  1  0
  7 18  1  0
 23 21  1  0
  6  4  1  0
 19 20  1  0
 21 20  1  0
  6  7  1  0
 21 22  1  0
 11 12  1  0
 27 28  2  0
 17 15  1  0
  9 10  2  0
 15 14  1  0
  4  5  1  0
 14 13  1  0
 24 26  1  6
  6 37  1  0
  6 38  1  0
  4 35  1  6
  7 39  1  6
 15 45  1  1
 14 43  1  0
 14 44  1  0
 13 42  1  6
 12 40  1  0
 12 41  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 16 46  1  0
 21 50  1  6
 19 48  1  0
 19 49  1  0
 22 51  1  0
  5 36  1  0
 26 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₈

Average Mass

396.4360 Da

Monoisotopic Mass

396.17842 Da

IUPAC Name

(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-6,9,14,17-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecane-2,18-dione

Traditional Name

(1S,4S,6R,8R,9R,12S,13S,14R,16S,17S)-6,9,14,17-tetrahydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecane-2,18-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])OC([H])([H])[C@]23[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]2([H])OC(=O)[C@@]12C(=O)[C@](O[H])(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]32[H]

InChI Identifier

InChI=1S/C20H28O8/c1-17(2)10(22)5-11-20(7-27-14(23)13(17)20)12-9(21)4-8-6-19(12,16(25)28-11)15(24)18(8,3)26/h8-14,21-23,26H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14-,18+,19+,20+/m1/s1

InChI Key

FZFGOQVFSWJKRY-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

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
Delta valerolactone
Delta_valerolactone
Acyloin
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Ketone
Polyol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.21	ALOGPS
logP	-0.83	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.08	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.95 m³·mol⁻¹	ChemAxon
Polarizability	39.12 Å³	ChemAxon
Number of Rings	5	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

31129910

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72947650

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 P (NP0042964)

MOL for NP0042964 (sculponin P)

3D MOL for NP0042964 (sculponin P)

3D SDF for NP0042964 (sculponin P)

3D-SDF for NP0042964 (sculponin P)

PDB for NP0042964 (sculponin P)

3D PDB for NP0042964 (sculponin P)

SMILES for NP0042964 (sculponin P)

INCHI for NP0042964 (sculponin P)

Structure for NP0042964 (sculponin P)

3D Structure for NP0042964 (sculponin P)