NP-MRD: Showing NP-Card for Pleosporalone B (NP0019186)

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Record Information

Version

2.0

Created at

2021-01-06 04:46:09 UTC

Updated at

2021-07-15 17:30:17 UTC

NP-MRD ID

NP0019186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pleosporalone B

Provided By

NPAtlas

Description

Pleosporalone B is found in Unknown sp. CF09-1. Pleosporalone B was first documented in 2019 (PMID: 30724084). Based on a literature review very few articles have been published on (7S)-5-chloro-7-methyl-3-(2-methyl-6-oxocyclohex-1-en-1-yl)-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (2S,3R)-3-(acetyloxy)-2,4-dimethylhex-4-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120143D          

 65 67  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120143D          

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 31 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C(=O)O[C@@]1(C(=O)C(Cl)=C2C([H])=C(OC([H])=C2C1=O)C1=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H29ClO8/c1-7-13(2)23(35-16(5)29)15(4)26(33)36-27(6)24(31)18-12-34-20(11-17(18)22(28)25(27)32)21-14(3)9-8-10-19(21)30/h7,11-12,15,23H,8-10H2,1-6H3/b13-7+/t15-,23-,27-/m0/s1

> <INCHI_KEY>
HASSXTLCIPVJFU-AYSLCWCTSA-N

> <FORMULA>
C27H29ClO8

> <MOLECULAR_WEIGHT>
516.97

> <EXACT_MASS>
516.1550956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.94908706930429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S)-5-chloro-7-methyl-3-(2-methyl-6-oxocyclohex-1-en-1-yl)-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (2S,3R,4E)-3-(acetyloxy)-2,4-dimethylhex-4-enoate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.0251059346666676

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0922799200791165

> <JCHEM_POLAR_SURFACE_AREA>
113.04000000000002

> <JCHEM_REFRACTIVITY>
135.2582

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-5-chloro-7-methyl-3-(2-methyl-6-oxocyclohex-1-en-1-yl)-6,8-dioxoisochromen-7-yl (2S,3R,4E)-3-(acetyloxy)-2,4-dimethylhex-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.627   0.727   0.341  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.236   0.445  -0.112  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.200   1.114   0.377  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.475   2.148   1.383  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.846   0.753  -0.139  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.014  -0.170  -1.188  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.776   0.060  -2.514  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.966  -0.965  -3.579  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.375   1.188  -2.885  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.947   0.202   0.897  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.675   1.154   2.059  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.640  -0.127   0.306  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.400   0.104  -0.882  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.680  -0.700   1.109  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.409  -1.045   0.673  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.394  -2.027  -0.482  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.338   0.160   0.264  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.216   1.223  -0.074  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.808   0.046   0.274  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.551   0.847  -0.452  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.938   0.769  -0.468  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.651  -0.178   0.297  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.096  -0.167   0.205  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.771   0.678  -0.563  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.055   1.682  -1.388  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.274   0.570  -0.565  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.526  -0.918  -0.843  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.179  -1.663   0.427  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.903  -1.091   0.980  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.587  -1.459   2.140  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.931  -0.995   1.035  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.467  -0.959   1.091  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.721  -1.764   1.822  0.00  0.00           C+0
HETATM   34 Cl   UNK     0       2.520  -2.969   2.800  0.00  0.00          Cl+0
HETATM   35  C   UNK     0       0.265  -1.699   1.864  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.409  -2.159   2.832  0.00  0.00           O+0
HETATM   37  H   UNK     0      -8.989   1.696  -0.046  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.673   0.726   1.459  0.00  0.00           H+0
HETATM   39  H   UNK     0      -9.319  -0.043  -0.046  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.103  -0.334  -0.859  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.567   2.430   1.341  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.924   3.076   1.122  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.279   1.897   2.417  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.402   1.690  -0.562  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.985  -1.397  -3.878  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.371  -0.445  -4.472  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.666  -1.751  -3.230  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.334  -0.745   1.356  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.824   2.198   1.793  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.589   1.060   2.327  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.229   0.850   2.974  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.217  -1.477  -1.409  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.489  -2.696  -0.314  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.318  -2.634  -0.487  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.058   1.598  -1.062  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.428   1.253  -2.180  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.522   2.443  -0.765  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.840   2.276  -1.947  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.582   0.833   0.466  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.687   1.222  -1.341  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.808  -1.210  -1.629  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.582  -1.079  -1.140  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.975  -1.388   1.159  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.093  -2.749   0.287  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.428  -1.734   1.626  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   41   42   43                                             
CONECT    5    3    6   10   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   45   46   47                                             
CONECT    9    7                                                            
CONECT   10    5   11   12   48                                             
CONECT   11   10   49   50   51                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   35                                             
CONECT   16   15   52   53   54                                             
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   56   57   58                                             
CONECT   26   24   27   59   60                                             
CONECT   27   26   28   61   62                                             
CONECT   28   27   29   63   64                                             
CONECT   29   28   30   23                                                  
CONECT   30   29                                                            
CONECT   31   22   32   65                                                  
CONECT   32   31   33   19                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   15                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   20                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
   -8.6273    0.7272    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2363    0.4447   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999    1.1144    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752    2.1480    1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460    0.7529   -0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0143   -0.1698   -1.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    0.0600   -2.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -0.9651   -3.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3747    1.1880   -2.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472    0.2021    0.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6751    1.1537    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -0.1266    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.1040   -0.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -0.6997    1.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.0449    0.6732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3935   -2.0271   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.1604    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    1.2232   -0.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    0.0464    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    0.8466   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.7692   -0.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511   -0.1779    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955   -0.1673    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    0.6775   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    1.6819   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738    0.5697   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256   -0.9184   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1792   -1.6627    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032   -1.0910    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866   -1.4586    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -0.9951    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -0.9594    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -1.7638    1.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204   -2.9694    2.7996 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -1.6992    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085   -2.1587    2.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9885    1.6959   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729    0.7256    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3185   -0.0432   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1025   -0.3337   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    2.4295    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237    3.0763    1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792    1.8973    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    1.6905   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3966   -3.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3712   -0.4450   -4.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -1.7511   -3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -0.7452    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    2.1980    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    1.0602    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    0.8497    2.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -1.4767   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -2.6963   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.6344   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    1.5976   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285    1.2533   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    2.4426   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    2.2765   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.8329    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870    1.2219   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078   -1.2104   -1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   -1.0791   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9749   -1.3884    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0926   -2.7492    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280   -1.7338    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 22 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 15  1  0
 32 19  1  0
 29 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
 10 48  1  1
 11 49  1  0
 11 50  1  0
 11 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 20 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 31 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7S)-5-Chloro-7-methyl-3-(2-methyl-6-oxocyclohex-1-en-1-yl)-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (2S,3R)-3-(acetyloxy)-2,4-dimethylhex-4-enoic acid	Generator

Chemical Formula

C₂₇H₂₉ClO₈

Average Mass

516.9700 Da

Monoisotopic Mass

516.15510 Da

IUPAC Name

(7S)-5-chloro-7-methyl-3-(2-methyl-6-oxocyclohex-1-en-1-yl)-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl (2S,3R,4E)-3-(acetyloxy)-2,4-dimethylhex-4-enoate

Traditional Name

(7S)-5-chloro-7-methyl-3-(2-methyl-6-oxocyclohex-1-en-1-yl)-6,8-dioxoisochromen-7-yl (2S,3R,4E)-3-(acetyloxy)-2,4-dimethylhex-4-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@]1(C)C(=O)C(Cl)=C2C=C(OC=C2C1=O)C1=C(C)CCCC1=O

InChI Identifier

InChI=1S/C27H29ClO8/c1-7-13(2)23(35-16(5)29)15(4)26(33)36-27(6)24(31)18-12-34-20(11-17(18)22(28)25(27)32)21-14(3)9-8-10-19(21)30/h7,11-12,15,23H,8-10H2,1-6H3/b13-7+/t15-,23-,27-/m0/s1

InChI Key

HASSXTLCIPVJFU-AYSLCWCTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Unknown sp. CF09-1	NPAtlas	30724084

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	4.02	ALOGPS
logP	4.03	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	113.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.26 m³·mol⁻¹	ChemAxon
Polarizability	51.95 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

NPAtlas ID

NPA025009

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71120854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cao F, Meng ZH, Mu X, Yue YF, Zhu HJ: Absolute Configuration of Bioactive Azaphilones from the Marine-Derived Fungus Pleosporales sp. CF09-1. J Nat Prod. 2019 Feb 22;82(2):386-392. doi: 10.1021/acs.jnatprod.8b01030. Epub 2019 Feb 6. [PubMed:30724084 ]

Showing NP-Card for Pleosporalone B (NP0019186)

MOL for NP0019186 (Pleosporalone B)

3D MOL for NP0019186 (Pleosporalone B)

3D SDF for NP0019186 (Pleosporalone B)

3D-SDF for NP0019186 (Pleosporalone B)

PDB for NP0019186 (Pleosporalone B)

3D PDB for NP0019186 (Pleosporalone B)

SMILES for NP0019186 (Pleosporalone B)

INCHI for NP0019186 (Pleosporalone B)

Structure for NP0019186 (Pleosporalone B)

3D Structure for NP0019186 (Pleosporalone B)