NP-MRD: Showing NP-Card for Plakortolide H (NP0026460)

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Record Information

Version

2.0

Created at

2021-06-19 18:19:48 UTC

Updated at

2021-06-29 23:52:00 UTC

NP-MRD ID

NP0026460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plakortolide H

Provided By

JEOL Database JEOL Logo

Description

Plakortolide H is found in Plakortis aff simplex and Plakortis aff. simplex. Plakortolide H was first documented in 2003 (Rudi, A., et al.). Based on a literature review a small amount of articles have been published on Plakortolide H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120193D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192120193D          

 61 63  0  0  0  0            999 V2000
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  5  4  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
 18 29  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  2  0  0  0  0
 10  9  2  0  0  0  0
 18 20  1  0  0  0  0
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 22 56  1  0  0  0  0
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 22 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(\C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@]1(OO[C@@]2([H])C([H])([H])C(=O)O[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h6,8-16,22H,4-5,7,17-19H2,1-3H3/b9-6+,14-10+,20-13+/t22-,24+,25-/m0/s1

> <INCHI_KEY>
CPCDZHAAYWQQMM-BFTVFCNYSA-N

> <FORMULA>
C25H32O4

> <MOLECULAR_WEIGHT>
396.527

> <EXACT_MASS>
396.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29143214699229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trien-1-yl]-hexahydrofuro[3,2-c][1,2]dioxin-6-one

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
5.881522139999999

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.847546043946669

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
117.2697

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trien-1-yl]-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 22 58  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.355  -0.204  -0.022  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.746  -0.784   0.827  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -2.063   0.782  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.643  -3.128  -0.040  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.143  -4.373  -0.027  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.604  -5.489  -0.879  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651  -6.084  -1.828  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.241  -5.102  -2.848  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.209  -4.519  -3.773  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.971  -3.201  -3.871  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.039  -2.592  -4.749  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.635  -1.387  -4.353  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.582  -0.757  -5.164  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.935  -1.319  -6.389  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.336  -2.507  -6.804  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.390  -3.137  -5.991  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.427   0.208   1.767  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.575   0.717   2.968  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.036  -0.467   3.736  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.410   1.561   3.957  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.708   2.987   3.466  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.091   3.872   4.662  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.833   2.969   2.573  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.663   3.939   1.623  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.515   4.248   0.806  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.319   4.592   1.763  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.587   3.592   2.627  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.029   2.618   1.739  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.524   1.558   2.571  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.030   0.741  -0.470  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.652  -0.850  -0.850  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.246  -0.014   0.584  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.996  -2.356   1.433  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.196  -2.910  -0.696  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.977  -4.624   0.624  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.252  -6.283  -0.209  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.273  -5.161  -1.449  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.475  -6.506  -1.238  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.194  -6.928  -2.362  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.795  -4.312  -2.328  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.977  -5.638  -3.460  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.643  -5.231  -4.369  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.532  -2.507  -3.248  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.371  -0.930  -3.402  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.041   0.173  -4.840  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.669  -0.829  -7.022  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.601  -2.942  -7.764  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.078  -4.051  -6.347  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.340  -0.250   2.172  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.776   1.043   1.149  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.751  -1.020   3.117  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.610  -0.119   4.603  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.735  -1.159   4.088  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.340   1.035   4.208  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.833   1.653   4.887  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.254   3.986   5.358  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.415   4.870   4.348  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.937   3.436   5.206  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.447   5.557   2.262  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.858   4.717   0.779  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.223   4.040   3.211  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   17                                                  
CONECT    3    4    2   33                                                  
CONECT    4    5    3   34                                                  
CONECT    5    4    6   35                                                  
CONECT    6    7    5   36   37                                             
CONECT    7    8    6   38   39                                             
CONECT    8    7    9   40   41                                             
CONECT    9   10    8   42                                                  
CONECT   10    9   11   43                                                  
CONECT   11   16   10   12                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   45                                                  
CONECT   14   15   13   46                                                  
CONECT   15   14   16   47                                                  
CONECT   16   15   11   48                                                  
CONECT   17    2   18   49   50                                             
CONECT   18   29   20   19   17                                             
CONECT   19   18   51   52   53                                             
CONECT   20   18   21   54   55                                             
CONECT   21   20   27   23   22                                             
CONECT   22   21   56   57   58                                             
CONECT   23   24   21                                                       
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27   24   59   60                                             
CONECT   27   28   21   26   61                                             
CONECT   28   29   27                                                       
CONECT   29   18   28                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    0.3551   -0.2035   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.7842    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -2.0633    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -3.1278   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429   -4.3733   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -5.4889   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -6.0842   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -5.1021   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -4.5192   -3.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708   -3.2012   -3.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -2.5918   -4.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353   -1.3871   -4.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821   -0.7571   -5.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -1.3191   -6.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364   -2.5067   -6.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897   -3.1368   -5.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.2079    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747    0.7174    2.9683 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0364   -0.4673    3.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    1.5605    3.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    2.9866    3.4660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0908    3.8721    4.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330    2.9694    2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    3.9393    1.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    4.2481    0.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    4.5924    1.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871    3.5917    2.6273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0285    2.6180    1.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    1.5577    2.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    0.7414   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -0.8499   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.0142    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964   -2.3561    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -2.9095   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -4.6237    0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -6.2831   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -5.1611   -1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -6.5057   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945   -6.9276   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -4.3117   -2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -5.6378   -3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -5.2310   -4.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -2.5066   -3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.9298   -3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.1733   -4.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.8288   -7.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -2.9419   -7.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -4.0511   -6.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -0.2503    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761    1.0427    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -1.0201    3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -0.1193    4.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.1592    4.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    1.0350    4.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    1.6525    4.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    3.9865    5.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149    4.8700    4.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    3.4356    5.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    5.5566    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    4.7169    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    4.0403    3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  4  3  1  0
  2  1  1  0
 18 29  1  0
  8  7  1  0
  3  2  2  0
 10  9  2  0
 18 20  1  0
 29 28  1  0
 28 27  1  0
 21 20  1  0
 21 27  1  0
  2 17  1  0
  7  6  1  0
 11 10  1  0
 11 12  2  0
 27 26  1  0
 26 24  1  0
 24 23  1  0
 23 21  1  0
  6  5  1  0
 18 19  1  1
 12 13  1  0
 21 22  1  1
  9  8  1  0
 27 61  1  1
 13 14  2  0
 24 25  2  0
 18 17  1  0
 10 43  1  0
  9 42  1  0
  8 40  1  0
  8 41  1  0
  7 38  1  0
  7 39  1  0
  6 36  1  0
  6 37  1  0
  5 35  1  0
  4 34  1  0
  3 33  1  0
 17 49  1  0
 17 50  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 20 54  1  0
 20 55  1  0
 26 59  1  0
 26 60  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₄

Average Mass

396.5270 Da

Monoisotopic Mass

396.23006 Da

IUPAC Name

(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trien-1-yl]-hexahydrofuro[3,2-c][1,2]dioxin-6-one

Traditional Name

(3R,4aS,7aS)-3,4a-dimethyl-3-[(2E,4E,9E)-2-methyl-10-phenyldeca-2,4,9-trien-1-yl]-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@]1(OO[C@@]2([H])C([H])([H])C(=O)O[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C25H32O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h6,8-16,22H,4-5,7,17-19H2,1-3H3/b9-6+,14-10+,20-13+/t22-,24+,25-/m0/s1

InChI Key

CPCDZHAAYWQQMM-BFTVFCNYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plakortis aff simplex	JEOL database	Rudi, A., et al, J. Nat. Prod. 66, 682 (2003)
Plakortis aff. simplex	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Ortho-dioxane
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Lactone
Dialkyl peroxide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	6.43	ALOGPS
logP	5.88	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	117.27 m³·mol⁻¹	ChemAxon
Polarizability	45.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

9986043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11811378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rudi, A., et al. (2003). Rudi, A., et al, J. Nat. Prod. 66, 682 (2003). J. Nat. Prod..

Showing NP-Card for Plakortolide H (NP0026460)

MOL for NP0026460 (Plakortolide H)

3D MOL for NP0026460 (Plakortolide H)

3D SDF for NP0026460 (Plakortolide H)

3D-SDF for NP0026460 (Plakortolide H)

PDB for NP0026460 (Plakortolide H)

3D PDB for NP0026460 (Plakortolide H)

SMILES for NP0026460 (Plakortolide H)

INCHI for NP0026460 (Plakortolide H)

Structure for NP0026460 (Plakortolide H)

3D Structure for NP0026460 (Plakortolide H)