NP-MRD: Showing NP-Card for topsentolide A1 (NP0031953)

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Record Information

Version

2.0

Created at

2021-06-19 22:53:33 UTC

Updated at

2021-06-30 00:00:51 UTC

NP-MRD ID

NP0031953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

topsentolide A1

Provided By

JEOL Database JEOL Logo

Description

topsentolide A1 is found in Topsentia sp. topsentolide A1 was first documented in 2006 (Luo, X., et al.). Based on a literature review very few articles have been published on Topsentolide a1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202100533D          

 51 52  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END

  Mrv1652306202100533D          

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   -1.2231    3.9827    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    2.7703    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 21 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  2  0  0  0  0
 20 19  1  0  0  0  0
  6  5  1  0  0  0  0
 19 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 17  1  0  0  0  0
  4  3  2  0  0  0  0
  9 11  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 17 16  2  0  0  0  0
 15 14  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 23 21  1  0  0  0  0
  9 37  1  1  0  0  0
 13 12  2  0  0  0  0
 11 38  1  1  0  0  0
 14 41  1  6  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 17 45  1  0  0  0  0
 16 44  1  0  0  0  0
 13 40  1  0  0  0  0
 12 39  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  7 34  1  0  0  0  0
  6 33  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 30  1  0  0  0  0
  3 29  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031953

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-19(23-18)16-15-17-12-9-7-8-11-14-20(21)22-17/h3-4,6-7,9-10,15-19H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1

> <INCHI_KEY>
VZWNYWSEUACDLE-POQSKWFZSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70875215995716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-9-[(E)-2-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl]ethenyl]-2,3,4,5,8,9-hexahydrooxonin-2-one

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.876819766999999

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.234064217417858

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
97.3442

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-9-[(E)-2-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl]ethenyl]-4,5,8,9-tetrahydro-3H-oxonin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -0.9968    0.7323   -3.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    1.6757   -2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    2.7892   -2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    2.9752   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    2.1033   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    1.6415   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.3938   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -0.8497   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.8750   -0.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896   -2.9372   -0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -2.1074    0.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9346   -1.1343    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -1.3423    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.3408    1.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2919   -0.7302    2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -0.3478    3.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.7699    4.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    1.8668    4.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    3.1645    3.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    3.0295    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    1.9818    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    1.9940    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.9649    1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    0.2552   -3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -0.0569   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    1.2626   -4.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    1.1030   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    2.1158   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    3.5271   -3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.8580   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    2.6884    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    1.2572   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    2.4235   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.2486   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -1.2998   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.6099   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.1566   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.5542    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.1679    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -2.3167    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -0.3350    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -0.2551    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.8080    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.0459    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    0.9104    5.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    2.1070    5.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.5198    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.6736    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    3.8344    3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    3.9827    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    2.7703    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 21 20  1  0
  9  8  1  0
  8  7  1  0
 15 16  1  0
  7  6  2  0
 20 19  1  0
  6  5  1  0
 19 18  1  0
  5  4  1  0
 18 17  1  0
  4  3  2  0
  9 11  1  0
 10  9  1  0
 11 10  1  0
 17 16  2  0
 15 14  1  0
 21 22  2  0
 14 23  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
 23 21  1  0
  9 37  1  1
 13 12  2  0
 11 38  1  1
 14 41  1  6
 15 42  1  0
 15 43  1  0
 20 50  1  0
 20 51  1  0
 19 48  1  0
 19 49  1  0
 18 46  1  0
 18 47  1  0
 17 45  1  0
 16 44  1  0
 13 40  1  0
 12 39  1  0
  8 35  1  0
  8 36  1  0
  7 34  1  0
  6 33  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  0
  3 29  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  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      -0.997   0.732  -3.768  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.057   1.676  -2.578  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.058   2.789  -2.712  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.066   2.975  -1.999  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.608   2.103  -0.904  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.005   1.642  -1.212  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.416   0.394  -1.496  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.576  -0.850  -1.629  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.852  -1.875  -0.569  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.890  -2.937  -0.527  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.973  -2.107   0.644  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.935  -1.134   0.995  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.391  -1.342   0.911  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.486  -0.341   1.198  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.292  -0.730   2.465  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.600  -0.348   3.759  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.800   0.770   4.482  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.792   1.867   4.200  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.191   3.164   3.633  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.299   3.030   2.394  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.809   1.982   1.439  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.910   1.994   0.909  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.910   0.965   1.369  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.014   0.255  -3.845  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.748  -0.057  -3.663  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.193   1.263  -4.706  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.916   1.103  -1.658  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.059   2.116  -2.512  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.295   3.527  -3.479  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.662   3.858  -2.228  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.637   2.688   0.023  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.954   1.257  -0.701  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.763   2.424  -1.181  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.478   0.249  -1.689  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.814  -1.300  -2.602  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.509  -0.610  -1.680  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.896  -2.157  -0.514  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.450  -2.554   1.511  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.298  -0.168   1.338  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.735  -2.317   0.567  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.147  -0.335   0.322  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.277  -0.255   2.417  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.498  -1.808   2.476  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.834  -1.046   4.096  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.194   0.910   5.377  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.299   2.107   5.143  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.591   1.520   3.537  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.617   3.674   4.418  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.025   3.834   3.388  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.223   3.983   1.860  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.280   2.770   2.708  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1   27   28                                             
CONECT    3    4    2   29                                                  
CONECT    4    5    3   30                                                  
CONECT    5    6    4   31   32                                             
CONECT    6    7    5   33                                                  
CONECT    7    8    6   34                                                  
CONECT    8    9    7   35   36                                             
CONECT    9    8   11   10   37                                             
CONECT   10    9   11                                                       
CONECT   11   12    9   10   38                                             
CONECT   12   11   13   39                                                  
CONECT   13   14   12   40                                                  
CONECT   14   15   23   13   41                                             
CONECT   15   16   14   42   43                                             
CONECT   16   15   17   44                                                  
CONECT   17   18   16   45                                                  
CONECT   18   19   17   46   47                                             
CONECT   19   20   18   48   49                                             
CONECT   20   21   19   50   51                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   14   21                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
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
   -0.9968    0.7323   -3.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    1.6757   -2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576    2.7892   -2.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0657    2.9752   -1.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    2.1033   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0048    1.6415   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.3938   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -0.8497   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -1.8750   -0.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896   -2.9372   -0.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -2.1074    0.6440 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9346   -1.1343    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -1.3423    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -0.3408    1.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2919   -0.7302    2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -0.3478    3.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.7699    4.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916    1.8668    4.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    3.1645    3.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    3.0295    2.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    1.9818    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105    1.9940    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.9649    1.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    0.2552   -3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -0.0569   -3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    1.2626   -4.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    1.1030   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    2.1158   -2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    3.5271   -3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    3.8580   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    2.6884    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    1.2572   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631    2.4235   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    0.2486   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -1.2998   -2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.6099   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -2.1566   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -2.5542    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.1679    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -2.3167    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -0.3350    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773   -0.2551    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   -1.8080    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.0459    4.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    0.9104    5.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988    2.1070    5.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    1.5198    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.6736    4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    3.8344    3.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    3.9827    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    2.7703    2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 21 20  1  0
  9  8  1  0
  8  7  1  0
 15 16  1  0
  7  6  2  0
 20 19  1  0
  6  5  1  0
 19 18  1  0
  5  4  1  0
 18 17  1  0
  4  3  2  0
  9 11  1  0
 10  9  1  0
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 17 16  2  0
 15 14  1  0
 21 22  2  0
 14 23  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
 23 21  1  0
  9 37  1  1
 13 12  2  0
 11 38  1  1
 14 41  1  6
 15 42  1  0
 15 43  1  0
 20 50  1  0
 20 51  1  0
 19 48  1  0
 19 49  1  0
 18 46  1  0
 18 47  1  0
 17 45  1  0
 16 44  1  0
 13 40  1  0
 12 39  1  0
  8 35  1  0
  8 36  1  0
  7 34  1  0
  6 33  1  0
  5 31  1  0
  5 32  1  0
  4 30  1  0
  3 29  1  0
  2 27  1  0
  2 28  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₃

Average Mass

316.4410 Da

Monoisotopic Mass

316.20384 Da

IUPAC Name

(9R)-9-[(E)-2-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl]ethenyl]-2,3,4,5,8,9-hexahydrooxonin-2-one

Traditional Name

(9R)-9-[(E)-2-[(2R,3S)-3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl]ethenyl]-4,5,8,9-tetrahydro-3H-oxonin-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-19(23-18)16-15-17-12-9-7-8-11-14-20(21)22-17/h3-4,6-7,9-10,15-19H,2,5,8,11-14H2,1H3/b4-3-,9-7-,10-6-,16-15+/t17-,18+,19-/m1/s1

InChI Key

VZWNYWSEUACDLE-POQSKWFZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Topsentia sp.	JEOL database	Luo, X., et al, J. Nat. Prod. 69, 567 (2006)

Chemical Taxonomy

Classification

Not classified

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	5.01	ALOGPS
logP	4.88	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.34 m³·mol⁻¹	ChemAxon
Polarizability	35.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00041938

Chemspider ID

27025883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luo, X., et al. (2006). Luo, X., et al, J. Nat. Prod. 69, 567 (2006). J. Nat. Prod..

Showing NP-Card for topsentolide A1 (NP0031953)

MOL for NP0031953 (topsentolide A1)

3D MOL for NP0031953 (topsentolide A1)

3D SDF for NP0031953 (topsentolide A1)

3D-SDF for NP0031953 (topsentolide A1)

PDB for NP0031953 (topsentolide A1)

3D PDB for NP0031953 (topsentolide A1)

SMILES for NP0031953 (topsentolide A1)

INCHI for NP0031953 (topsentolide A1)

Structure for NP0031953 (topsentolide A1)

3D Structure for NP0031953 (topsentolide A1)