NP-MRD: Showing NP-Card for simplextone D (NP0043322)

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Record Information

Version

2.0

Created at

2021-06-21 00:45:48 UTC

Updated at

2021-06-30 00:18:56 UTC

NP-MRD ID

NP0043322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

simplextone D

Provided By

JEOL Database JEOL Logo

Description

Simplextone D belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. simplextone D is found in Plakortis simplex. simplextone D was first documented in 2017 (PMID: 28467388). Based on a literature review very few articles have been published on Simplextone D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102453D          

 51 52  0  0  0  0            999 V2000
    0.7986   -2.1525   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -1.4867   -2.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3753   -1.9728   -0.9715 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0203   -3.4650    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.1467    1.3437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9637    0.2773    1.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6223    0.7495    2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.2472    0.5382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2187    1.5581    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.1121    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3454    2.5026    0.3447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0664    2.8301   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 27  1  0  0  0  0
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  2 25  1  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306212102453D          

 51 52  0  0  0  0            999 V2000
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   -0.0365   -1.4867   -2.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1880    0.3342    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    1.6849    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -0.2784    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 13  1  0  0  0  0
  8  7  1  0  0  0  0
 17 18  2  0  0  0  0
 13 12  1  0  0  0  0
  7  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
  8  9  1  1  0  0  0
 13 16  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4 12  1  0  0  0  0
 12 42  1  6  0  0  0
 12  8  1  0  0  0  0
 13 14  1  6  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 30  1  6  0  0  0
  4 29  1  1  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  1  0  0  0
 21 51  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(=O)O[C@@]1(C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O4/c1-5-8-12-11(4)10-16(20,6-2)15(12)17(7-3)13(18)9-14(19)21-17/h11-13,15,18,20H,5-10H2,1-4H3/t11-,12+,13-,15-,16+,17+/m0/s1

> <INCHI_KEY>
BSZWGEKCCWIUCC-FGBAQLTPSA-N

> <FORMULA>
C17H30O4

> <MOLECULAR_WEIGHT>
298.423

> <EXACT_MASS>
298.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
33.56488942878019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.684248681333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.523524259398346

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.618616766040557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040480514528687

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
80.52409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.7986   -2.1525   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -1.4867   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.9728   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -1.4351    0.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9008   -1.9698    0.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0203   -3.4650    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.1467    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.2773    1.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6223    0.7495    2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.2472    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    1.5581    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.1121    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5688    0.9929    0.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3454    2.5026    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    2.8301   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    0.5687   -0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    0.5517    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.2754    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.9880    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    0.8845    2.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8462   -0.3398    2.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -1.7889   -4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.9308   -3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -3.2393   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.7046   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.4033   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.0690   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -1.7335   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -1.7920    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.7376   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -3.7487    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -3.7581    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -4.0470   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -1.5629    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -1.1854    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    0.7254    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.8489   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.2075    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    2.2165    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    2.0776    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    0.6567    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.3896   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    2.9061    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    3.0654    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    2.4477   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    2.4250   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.9164   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.0222    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    0.3342    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    1.6849    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -0.2784    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 13  1  0
  8  7  1  0
 17 18  2  0
 13 12  1  0
  7  5  1  0
 20 21  1  0
  5  4  1  0
  8  9  1  1
 13 16  1  0
  8 10  1  0
 10 11  1  0
  5  6  1  0
  4  3  1  0
  4 12  1  0
 12 42  1  6
 12  8  1  0
 13 14  1  6
 16 17  1  0
 14 15  1  0
 17 19  1  0
  3  2  1  0
 19 20  1  0
  2  1  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  6
  4 29  1  1
  7 34  1  0
  7 35  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 21 51  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
  3 27  1  0
  3 28  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  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       0.799  -2.152  -3.448  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.037  -1.487  -2.363  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.375  -1.973  -0.972  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.457  -1.435   0.212  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.901  -1.970   0.230  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.020  -3.465   0.493  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.540  -1.147   1.344  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.964   0.277   1.192  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.622   0.750   2.494  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.976   1.247   0.538  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.219   1.558   1.368  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.678   0.112   0.302  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.569   0.993   0.662  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.345   2.503   0.345  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.066   2.830  -1.119  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.665   0.569  -0.178  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.837   0.552   0.512  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.915   0.275   0.008  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.636   0.988   1.924  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.138   0.885   2.096  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.846  -0.340   2.759  0.00  0.00           O+0
HETATM   22  H   UNK     0       0.497  -1.789  -4.435  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.862  -1.931  -3.315  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.668  -3.239  -3.432  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.093  -1.705  -2.550  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.098  -0.403  -2.445  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.338  -3.069  -0.957  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.432  -1.734  -0.811  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.040  -1.792   1.120  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.410  -1.738  -0.714  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.070  -3.749   0.628  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.473  -3.758   1.395  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.628  -4.047  -0.346  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.280  -1.563   2.326  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.631  -1.185   1.266  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.429   0.725   3.042  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.293   0.849  -0.434  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.490   2.208   0.342  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.886   2.216   0.801  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.959   2.078   2.295  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.782   0.657   1.621  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.973   0.390  -0.717  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.458   2.906   0.971  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.249   3.065   0.613  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.856   2.448  -1.773  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.890   2.425  -1.458  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.023   3.916  -1.253  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.982   2.022   2.012  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.188   0.334   2.604  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.779   1.685   2.753  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.106  -0.278   2.984  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1   25   26                                             
CONECT    3    4    2   27   28                                             
CONECT    4    5    3   12   29                                             
CONECT    5    7    4    6   30                                             
CONECT    6    5   31   32   33                                             
CONECT    7    8    5   34   35                                             
CONECT    8    7    9   10   12                                             
CONECT    9    8   36                                                       
CONECT   10    8   11   37   38                                             
CONECT   11   10   39   40   41                                             
CONECT   12   13    4   42    8                                             
CONECT   13   20   12   16   14                                             
CONECT   14   13   15   43   44                                             
CONECT   15   14   45   46   47                                             
CONECT   16   13   17                                                       
CONECT   17   18   16   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   48   49                                             
CONECT   20   13   21   19   50                                             
CONECT   21   20   51                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
    0.7986   -2.1525   -3.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -1.4867   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.9728   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -1.4351    0.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9008   -1.9698    0.2297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0203   -3.4650    0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -1.1467    1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    0.2773    1.1922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6223    0.7495    2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762    1.2472    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    1.5581    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    0.1121    0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5688    0.9929    0.6622 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3454    2.5026    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    2.8301   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    0.5687   -0.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    0.5517    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.2754    0.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.9880    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    0.8845    2.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8462   -0.3398    2.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -1.7889   -4.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.9308   -3.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6684   -3.2393   -3.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -1.7046   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.4033   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -3.0690   -0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -1.7335   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -1.7920    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.7376   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -3.7487    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -3.7581    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -4.0470   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800   -1.5629    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307   -1.1854    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    0.7254    3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    0.8489   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.2075    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    2.2165    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595    2.0776    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    0.6567    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.3896   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575    2.9061    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    3.0654    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    2.4477   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    2.4250   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.9164   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.0222    2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880    0.3342    2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    1.6849    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058   -0.2784    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 13  1  0
  8  7  1  0
 17 18  2  0
 13 12  1  0
  7  5  1  0
 20 21  1  0
  5  4  1  0
  8  9  1  1
 13 16  1  0
  8 10  1  0
 10 11  1  0
  5  6  1  0
  4  3  1  0
  4 12  1  0
 12 42  1  6
 12  8  1  0
 13 14  1  6
 16 17  1  0
 14 15  1  0
 17 19  1  0
  3  2  1  0
 19 20  1  0
  2  1  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  6
  4 29  1  1
  7 34  1  0
  7 35  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 21 51  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
  3 27  1  0
  3 28  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₀O₄

Average Mass

298.4230 Da

Monoisotopic Mass

298.21441 Da

IUPAC Name

(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one

Traditional Name

(4S,5S)-5-ethyl-5-[(1S,2R,4S,5R)-2-ethyl-2-hydroxy-4-methyl-5-propylcyclopentyl]-4-hydroxyoxolan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C(=O)O[C@@]1(C([H])([H])C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]1(O[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H30O4/c1-5-8-12-11(4)10-16(20,6-2)15(12)17(7-3)13(18)9-14(19)21-17/h11-13,15,18,20H,5-10H2,1-4H3/t11-,12+,13-,15-,16+,17+/m0/s1

InChI Key

BSZWGEKCCWIUCC-FGBAQLTPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Plakortis simplex	JEOL database	Zhang, J., et al, J. Nat. Prod. 76, 600 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
11-noriridane monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Cyclopentanol
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.83	ALOGPS
logP	2.68	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.52 m³·mol⁻¹	ChemAxon
Polarizability	33.56 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29414503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li J, Li C, Riccio R, Lauro G, Bifulco G, Li TJ, Tang H, Zhuang CL, Ma H, Sun P, Zhang W: Chemistry and Selective Tumor Cell Growth Inhibitory Activity of Polyketides from the South China Sea Sponge Plakortis sp. Mar Drugs. 2017 May 3;15(5). pii: md15050129. doi: 10.3390/md15050129. [PubMed:28467388 ]
Zhang, J., et al. (2013). Zhang, J., et al, J. Nat. Prod. 76, 600 (2013). J. Nat. Prod..

Showing NP-Card for simplextone D (NP0043322)

MOL for NP0043322 (simplextone D)

3D MOL for NP0043322 (simplextone D)

3D SDF for NP0043322 (simplextone D)

3D-SDF for NP0043322 (simplextone D)

PDB for NP0043322 (simplextone D)

3D PDB for NP0043322 (simplextone D)

SMILES for NP0043322 (simplextone D)

INCHI for NP0043322 (simplextone D)

Structure for NP0043322 (simplextone D)

3D Structure for NP0043322 (simplextone D)