NP-MRD: Showing NP-Card for Brevione J (NP0010692)

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Record Information

Version

2.0

Created at

2021-01-05 20:07:31 UTC

Updated at

2021-07-15 17:06:48 UTC

NP-MRD ID

NP0010692

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Brevione J

Provided By

NPAtlas

Description

Brevione J is found in Penicillium sp. Based on a literature review very few articles have been published on (2S,4'S,4'aR,4'bS,8'aR,10'aR)-4'-hydroxy-2',4'b,6,7,8',8',10'a-heptamethyl-3,4,4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-4'H-spiro[furo[3,2-c]pyran-2,1'-phenanthrene]-4,7'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107403D          

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    1.5378   -0.7870   -1.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4648    0.1030   -2.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2450    0.7910   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    0.1513    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    0.5898    1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -0.0814    2.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.6752    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    2.2141    2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1047    1.4143   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0175    0.7805   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -1.1777    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.1612    3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    0.2426    3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    3.1425    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    1.4988    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.4677    3.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
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 21  2  1  0  0  0  0
 30 23  1  0  0  0  0
 19  6  1  0  0  0  0
 21 32  1  1  0  0  0
 16  7  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  1  0  0  0
  5 38  1  0  0  0  0
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 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010692

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@]2(OC3=C(C(=O)OC(=C3C([H])([H])[H])C([H])([H])[H])C2([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O5/c1-14-12-18(28)22-25(6)10-9-20(29)24(4,5)19(25)8-11-26(22,7)27(14)13-17-21(32-27)15(2)16(3)31-23(17)30/h12,18-19,22,28H,8-11,13H2,1-7H3/t18-,19-,22+,25-,26+,27-/m0/s1

> <INCHI_KEY>
FORDHAJROPSPER-OBSXHCQDSA-N

> <FORMULA>
C27H36O5

> <MOLECULAR_WEIGHT>
440.58

> <EXACT_MASS>
440.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.40470099012954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4'S,4'aR,4'bS,8'aR,10'aR)-4'-hydroxy-2',4'b,6,7,8',8',10'a-heptamethyl-3,4,4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-4'H-spiro[furo[3,2-c]pyran-2,1'-phenanthrene]-4,7'-dione

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.109500695333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.385418429982398

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.518936000813074

> <JCHEM_PKA_STRONGEST_BASIC>
-3.00921455747154

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
124.55959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4'S,4'aR,4'bS,8'aR,10'aR)-4'-hydroxy-2',4'b,6,7,8',8',10'a-heptamethyl-4'a,5',6',8'a,9',10'-hexahydro-3H,4'H-spiro[furo[3,2-c]pyran-2,1'-phenanthrene]-4,7'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
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    3.0050    0.1513    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9475    1.4988    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.4677    3.2606 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
  4  5  1  0
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  6  7  1  0
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 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
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 21 22  1  0
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 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 24 32  1  0
 21  2  1  0
 30 23  1  0
 19  6  1  0
 21 32  1  1
 16  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  6 39  1  1
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 14 47  1  0
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 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
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       2.266  -2.563  -3.056  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.428  -2.145  -1.918  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.536  -2.969  -1.388  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.309  -2.543  -0.237  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.472  -3.305  -0.331  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.525  -1.090  -0.104  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.937  -0.678   0.230  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.978  -1.205  -0.675  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.197  -1.305   1.616  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.306  -0.609   2.357  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.109   0.213   1.408  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.267  -0.001   1.165  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.333   1.348   0.772  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.248   2.399   1.895  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.110   1.945  -0.321  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.982   0.813   0.463  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.217   1.631  -0.533  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.178   1.145  -0.712  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.113  -0.286  -1.189  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.533  -0.361  -2.520  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.538  -0.787  -1.318  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.465   0.103  -2.043  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.245   0.791  -1.012  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.005   0.151   0.183  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.621   0.590   1.361  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.381  -0.081   2.665  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.460   1.675   1.244  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.165   2.214   2.458  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.654   2.248   0.081  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.103   1.873  -1.032  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.306   2.440  -2.135  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.127  -0.894  -0.015  0.00  0.00           O+0
HETATM   33  H   UNK     0       2.164  -1.789  -3.861  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.338  -2.666  -2.732  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.962  -3.531  -3.477  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.443  -3.971  -1.828  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.223  -2.991   0.662  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.331  -4.233  -0.034  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.047  -0.767   0.831  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.622  -1.716  -1.588  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.664  -1.963  -0.187  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.701  -0.424  -1.054  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.240  -1.229   2.209  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.447  -2.359   1.559  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.955  -1.322   2.917  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.865   0.084   3.114  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.092   3.370   1.398  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.266   2.427   2.341  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.482   2.138   2.630  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.425   3.014  -0.120  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.105   1.414  -0.416  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.689   1.955  -1.319  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.377   0.959   1.417  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.132   2.659  -0.065  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.676   1.787  -1.494  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.665   1.760  -1.503  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.784   1.207   0.220  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.646  -1.398  -2.911  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.149   0.140  -3.254  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.502   0.120  -2.634  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.190  -0.547  -2.612  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.018   0.781  -2.791  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.530  -1.178   2.496  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.402   0.161   3.093  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.151   0.243   3.371  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.690   3.143   2.190  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.947   1.499   2.814  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.447   2.468   3.261  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   21                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5    6   37                                             
CONECT    5    4   38                                                       
CONECT    6    4    7   19   39                                             
CONECT    7    6    8    9   16                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   10   43   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13   47   48   49                                             
CONECT   15   13   50   51   52                                             
CONECT   16   13   17    7   53                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   19   56   57                                             
CONECT   19   18   20   21    6                                             
CONECT   20   19   58   59   60                                             
CONECT   21   19   22    2   32                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   30                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   63   64   65                                             
CONECT   27   25   28   29                                                  
CONECT   28   27   66   67   68                                             
CONECT   29   27   30                                                       
CONECT   30   29   31   23                                                  
CONECT   31   30                                                            
CONECT   32   24   21                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
    2.2657   -2.5625   -3.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2666   -0.0012    1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    1.3476    0.7718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2479    2.3990    1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099    1.9450   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0050    0.1513    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5015    0.1204   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901   -0.5474   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    0.7805   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -1.1777    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.1612    3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507    0.2426    3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    3.1425    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475    1.4988    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.4677    3.2606 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
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
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 29 30  1  0
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 24 32  1  0
 21  2  1  0
 30 23  1  0
 19  6  1  0
 21 32  1  1
 16  7  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  6 39  1  1
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
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 14 47  1  0
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 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₅

Average Mass

440.5800 Da

Monoisotopic Mass

440.25627 Da

IUPAC Name

(2S,4'S,4'aR,4'bS,8'aR,10'aR)-4'-hydroxy-2',4'b,6,7,8',8',10'a-heptamethyl-3,4,4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-4'H-spiro[furo[3,2-c]pyran-2,1'-phenanthrene]-4,7'-dione

Traditional Name

(2S,4'S,4'aR,4'bS,8'aR,10'aR)-4'-hydroxy-2',4'b,6,7,8',8',10'a-heptamethyl-4'a,5',6',8'a,9',10'-hexahydro-3H,4'H-spiro[furo[3,2-c]pyran-2,1'-phenanthrene]-4,7'-dione

CAS Registry Number

Not Available

SMILES

CC1=C(C)C2=C(C[C@]3(O2)C(C)=C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]32C)C(=O)O1

InChI Identifier

InChI=1S/C27H36O5/c1-14-12-18(28)22-25(6)10-9-20(29)24(4,5)19(25)8-11-26(22,7)27(14)13-17-21(32-27)15(2)16(3)31-23(17)30/h12,18-19,22,28H,8-11,13H2,1-7H3/t18-,19-,22+,25-,26+,27-/m0/s1

InChI Key

FORDHAJROPSPER-OBSXHCQDSA-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
Penicillium sp.	NPAtlas	22412815

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	4.5	ALOGPS
logP	4.11	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	124.56 m³·mol⁻¹	ChemAxon
Polarizability	49.4 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA000794

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Brevione J (NP0010692)

MOL for NP0010692 (Brevione J)

3D MOL for NP0010692 (Brevione J)

3D SDF for NP0010692 (Brevione J)

3D-SDF for NP0010692 (Brevione J)

PDB for NP0010692 (Brevione J)

3D PDB for NP0010692 (Brevione J)

SMILES for NP0010692 (Brevione J)

INCHI for NP0010692 (Brevione J)

Structure for NP0010692 (Brevione J)

3D Structure for NP0010692 (Brevione J)