NP-MRD: Showing NP-Card for heteroplexisolide A (NP0034543)

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Record Information

Version

2.0

Created at

2021-06-20 18:14:35 UTC

Updated at

2021-06-30 00:04:59 UTC

NP-MRD ID

NP0034543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

heteroplexisolide A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1087554 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. heteroplexisolide A is found in Heteroplexis micocephala and Heteroplexis microcephala. heteroplexisolide A was first documented in 2009 (Fan, X., et al.). Based on a literature review very few articles have been published on CHEMBL1087554.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120143D          

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     RDKit          3D

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  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 16 21  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  7 22  1  0  0  0  0
 10 11  1  0  0  0  0
 21 20  1  0  0  0  0
 20 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  2  0  0  0  0
 22 24  1  0  0  0  0
 18 19  2  0  0  0  0
 11 13  2  0  0  0  0
  5  4  1  0  0  0  0
 24  5  1  0  0  0  0
  4  2  2  3  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5 32  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 17 48  1  0  0  0  0
  4 31  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C1\C(=O)O[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C(=O)OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-14(2)10-18-12-17(20(22)24-18)9-5-7-15(3)6-4-8-16-11-19(21)23-13-16/h6,9-11,18H,4-5,7-8,12-13H2,1-3H3/b15-6+,17-9+/t18-/m1/s1

> <INCHI_KEY>
CKWCZHSERNCFJJ-VSHYEWDMSA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.918103506535516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3E)-4-methyl-7-[(3E,5S)-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-ylidene]hept-3-en-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.617805675333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.431923958293319

> <JCHEM_PKA_STRONGEST_BASIC>
-6.547846579264971

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
96.67769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3E)-4-methyl-7-[(3E,5S)-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-ylidene]hept-3-en-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    5.9625   -0.6217   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.7893   -2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -0.9946   -4.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.7690   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -0.5385   -1.6250 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2283   -1.8166   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -1.7889   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -2.7767   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -4.1916   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -4.6762   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -3.8959    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -4.2492    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -2.9855    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -2.0966    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -0.6041    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.0418    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -0.4189    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.6085    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.4945    1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.6792    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.3950    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -0.4101   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    0.0213   -2.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    0.3047   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    0.3121   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.6066   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753   -1.4523   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -0.1400   -4.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -1.8992   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -1.1029   -5.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -0.9145   -3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.0060   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -2.7108   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -1.7634    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -2.5495   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -4.8400   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -4.3098   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -4.6428   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -5.7363   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -5.3284    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -3.7610    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -3.9663    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -2.8438   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -2.3652    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -2.2638    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.4690    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.0506    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -1.3528    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.1494    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.4239   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
 22 23  2  0
  8  9  1  0
 11 12  1  0
 16 21  1  0
  6  7  1  0
  9 10  1  0
  7 22  1  0
 10 11  1  0
 21 20  1  0
 20 18  1  0
 18 17  1  0
 17 16  2  0
 22 24  1  0
 18 19  2  0
 11 13  2  0
  5  4  1  0
 24  5  1  0
  4  2  2  3
 13 14  1  0
  2  1  1  0
  5  6  1  0
  2  3  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 21 49  1  0
 21 50  1  0
 17 48  1  0
  4 31  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.963  -0.622  -1.725  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.042  -0.789  -2.903  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.749  -0.995  -4.218  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.695  -0.769  -2.842  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.834  -0.539  -1.625  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.228  -1.817  -1.065  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.864  -1.789  -1.641  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.032  -2.777  -1.783  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.135  -4.192  -1.301  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.067  -4.676  -0.473  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.293  -3.896   0.814  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.360  -4.249   1.939  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.286  -2.986   0.879  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.686  -2.097   2.028  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -0.604   1.648  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.323   0.042   1.503  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.119  -0.419   1.837  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.851   0.609   1.471  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.057   0.495   1.601  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.198   1.679   0.954  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.201   1.395   0.909  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.585  -0.410  -2.097  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.494   0.021  -2.461  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.736   0.305  -2.010  0.00  0.00           O+0
HETATM   25  H   UNK     0       6.526   0.312  -1.818  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.440  -0.607  -0.766  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.675  -1.452  -1.684  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.398  -0.140  -4.436  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.365  -1.899  -4.180  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.050  -1.103  -5.054  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.138  -0.915  -3.768  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.388  -0.006  -0.847  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.801  -2.711  -1.331  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.166  -1.763   0.027  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.983  -2.550  -2.267  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.233  -4.840  -2.180  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.056  -4.310  -0.720  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.969  -4.643  -1.100  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.928  -5.736  -0.225  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.384  -5.328   2.124  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.613  -3.761   2.882  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.667  -3.966   1.685  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.901  -2.844  -0.011  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.715  -2.365   2.299  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.084  -2.264   2.925  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.224  -0.469   0.711  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.220  -0.051   2.418  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.163  -1.353   2.285  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.736   2.149   1.494  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.540   1.424  -0.130  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   28   29   30                                             
CONECT    4    5    2   31                                                  
CONECT    5    4   24    6   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    8    6   22                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   36   37                                             
CONECT   10    9   11   38   39                                             
CONECT   11   12   10   13                                                  
CONECT   12   11   40   41   42                                             
CONECT   13   11   14   43                                                  
CONECT   14   15   13   44   45                                             
CONECT   15   14   16   46   47                                             
CONECT   16   15   21   17                                                  
CONECT   17   18   16   48                                                  
CONECT   18   20   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18                                                       
CONECT   21   16   20   49   50                                             
CONECT   22   23    7   24                                                  
CONECT   23   22                                                            
CONECT   24   22    5                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   17                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

RDKit          3D

50 51  0  0  0  0  0  0  0  0999 V2000
    5.9625   -0.6217   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -0.7893   -2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491   -0.9946   -4.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.7690   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -0.5385   -1.6250 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2283   -1.8166   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640   -1.7889   -1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -2.7767   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -4.1916   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -4.6762   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -3.8959    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -4.2492    1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -2.9855    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6857   -2.0966    2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -0.6041    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    0.0418    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -0.4189    1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.6085    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.4945    1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    1.6792    0.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    1.3950    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -0.4101   -2.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    0.0213   -2.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    0.3047   -2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    0.3121   -1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.6066   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6753   -1.4523   -1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -0.1400   -4.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3649   -1.8992   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -1.1029   -5.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380   -0.9145   -3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.0060   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -2.7108   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -1.7634    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -2.5495   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -4.8400   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -4.3098   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -4.6428   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277   -5.7363   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -5.3284    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -3.7610    2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -3.9663    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -2.8438   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -2.3652    2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -2.2638    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.4690    0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -0.0506    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -1.3528    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.1494    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    1.4239   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
  7  8  2  0
 15 16  1  0
 22 23  2  0
  8  9  1  0
 11 12  1  0
 16 21  1  0
  6  7  1  0
  9 10  1  0
  7 22  1  0
 10 11  1  0
 21 20  1  0
 20 18  1  0
 18 17  1  0
 17 16  2  0
 22 24  1  0
 18 19  2  0
 11 13  2  0
  5  4  1  0
 24  5  1  0
  4  2  2  3
 13 14  1  0
  2  1  1  0
  5  6  1  0
  2  3  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 21 49  1  0
 21 50  1  0
 17 48  1  0
  4 31  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

4-[(3E)-4-methyl-7-[(3E,5S)-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-ylidene]hept-3-en-1-yl]-2,5-dihydrofuran-2-one

Traditional Name

4-[(3E)-4-methyl-7-[(3E,5S)-5-(2-methylprop-1-en-1-yl)-2-oxooxolan-3-ylidene]hept-3-en-1-yl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C1\C(=O)O[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C(=O)OC1([H])[H]

InChI Identifier

InChI=1S/C20H26O4/c1-14(2)10-18-12-17(20(22)24-18)9-5-7-15(3)6-4-8-16-11-19(21)23-13-16/h6,9-11,18H,4-5,7-8,12-13H2,1-3H3/b15-6+,17-9+/t18-/m1/s1

InChI Key

CKWCZHSERNCFJJ-VSHYEWDMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Heteroplexis micocephala	JEOL database	Fan, X., et al, J. Nat. Prod. 72, 1184 (2009)
Heteroplexis microcephala	Plant	KNApSAcK

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
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
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	4.37	ALOGPS
logP	4.62	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.43	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.68 m³·mol⁻¹	ChemAxon
Polarizability	35.92 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

24665908

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44179724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fan, X., et al. (2009). Fan, X., et al, J. Nat. Prod. 72, 1184 (2009). J. Nat. Prod..

Showing NP-Card for heteroplexisolide A (NP0034543)

MOL for NP0034543 (heteroplexisolide A)

3D MOL for NP0034543 (heteroplexisolide A)

3D SDF for NP0034543 (heteroplexisolide A)

3D-SDF for NP0034543 (heteroplexisolide A)

PDB for NP0034543 (heteroplexisolide A)

3D PDB for NP0034543 (heteroplexisolide A)

SMILES for NP0034543 (heteroplexisolide A)

INCHI for NP0034543 (heteroplexisolide A)

Structure for NP0034543 (heteroplexisolide A)

3D Structure for NP0034543 (heteroplexisolide A)