NP-MRD: Showing NP-Card for novofumigatonin (NP0038592)

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Record Information

Version

2.0

Created at

2021-06-20 21:14:32 UTC

Updated at

2021-06-30 00:11:28 UTC

NP-MRD ID

NP0038592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

novofumigatonin

Provided By

JEOL Database JEOL Logo

Description

novofumigatonin is found in Aspergillus novofumigatus. novofumigatonin was first documented in 2008 (Rank, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123143D          

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M  END

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M  END


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    2.1676   -1.4174   -3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -3.1896   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -3.1801    3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8065   -3.6322    3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.0347    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  6  7  1  6  0  0  0
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  5  4  1  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)[C@]12C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]21O[C@]23O[C@@]4([H])[C@]([H])(C(=O)O[C@]4(O2)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-13-7-8-15-20(3,4)29-16(27)9-10-23(15,12-26)24(13)11-21(5)14(2)17-18-22(6,31-19(17)28)32-25(21,30-18)33-24/h9-10,12-15,17-18H,7-8,11H2,1-6H3/t13-,14-,15-,17+,18-,21+,22-,23+,24-,25+/m0/s1

> <INCHI_KEY>
NQBMUBGAOCZKBE-VCGJBDIASA-N

> <FORMULA>
C25H32O8

> <MOLECULAR_WEIGHT>
460.523

> <EXACT_MASS>
460.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.73746127296241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,5'R,5aR,6S,6'S,7S,7'R,9aR,10'S,11'S)-1,1,5',6',7,10'-hexamethyl-3,8'-dioxo-3,5a,7,8,9,9a-hexahydro-1H-2',9',12',13'-tetraoxaspiro[2-benzoxepine-6,3'-tetracyclo[8.2.1.0^{1,5}.0^{7,11}]tridecane]-5a-carbaldehyde

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.8408835763333347

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.125672144378711

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
115.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,5'R,5aR,6S,6'S,7S,7'R,9aR,10'S,11'S)-1,1,5',6',7,10'-hexamethyl-3,8'-dioxo-7,8,9,9a-tetrahydro-2',9',12',13'-tetraoxaspiro[2-benzoxepine-6,3'-tetracyclo[8.2.1.0^{1,5}.0^{7,11}]tridecane]-5a-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 70  0  0  0  0  0  0  0  0999 V2000
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 22 60  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      -3.443  -2.794   1.213  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.918  -2.000   0.007  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.037  -1.786  -1.019  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.973  -0.622  -0.696  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.193   0.692  -0.457  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.061   1.996  -0.456  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.210   1.910  -1.487  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.697   2.474   0.852  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.253   3.081  -1.012  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.117   3.618  -0.549  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.644   4.630  -1.059  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.409   3.014   0.583  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.404   1.775   1.092  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.169   0.513   0.714  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.828   0.141   2.059  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.034   0.109   2.284  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.162  -0.665   0.354  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.204  -0.302  -0.826  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.232  -0.547  -0.320  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.909   0.818  -0.068  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.057  -1.450  -1.301  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.694  -0.709  -2.476  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.045  -2.377  -0.554  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.274  -1.710   0.008  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.213  -1.302  -0.657  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.218  -1.624   1.364  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.956  -2.096   1.808  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.095  -2.802   3.143  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.014  -1.029   1.943  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.016  -1.309   1.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.014  -2.716   0.741  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.415  -2.969   0.701  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.285  -0.903   1.480  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.680  -2.914   1.987  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.733  -3.802   0.893  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.330  -2.346   1.664  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.194  -2.680  -0.462  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.627  -2.704  -1.134  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.588  -1.601  -2.003  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.615  -0.871   0.153  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.641  -0.528  -1.559  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.582   0.804  -1.366  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.832   1.618  -2.474  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.991   1.207  -1.179  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.683   2.890  -1.627  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.455   1.772   1.212  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.970   2.652   1.647  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.193   3.442   0.703  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.723   3.735   1.031  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.716   1.640   1.933  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.130  -0.109   2.880  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.329   0.735  -1.155  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.430  -0.897  -1.717  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.884   1.450  -0.963  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.411   1.373   0.733  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.957   0.708   0.225  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.339  -2.146  -1.764  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.460   0.003  -2.156  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.935  -0.157  -3.041  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.168  -1.417  -3.164  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.376  -3.190  -1.212  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.131  -3.180   3.499  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.472  -2.108   3.903  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.807  -3.632   3.082  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.637  -4.035   0.810  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3   17    1   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5   14    4    6   42                                             
CONECT    6    9    7    5    8                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6   46   47   48                                             
CONECT    9    6   10                                                       
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   17    5   15   13                                             
CONECT   15   14   16   51                                                  
CONECT   16   15                                                            
CONECT   17   18    2   14   33                                             
CONECT   18   17   19   52   53                                             
CONECT   19   18   21   30   20                                             
CONECT   20   19   54   55   56                                             
CONECT   21   19   23   22   57                                             
CONECT   22   21   58   59   60                                             
CONECT   23   21   32   24   61                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   27   24                                                       
CONECT   27   32   29   26   28                                             
CONECT   28   27   62   63   64                                             
CONECT   29   27   30                                                       
CONECT   30   33   29   19   31                                             
CONECT   31   30   32                                                       
CONECT   32   23   27   31   65                                             
CONECT   33   30   17                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   32                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
   -3.4430   -2.7943    1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -1.9998    0.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0370   -1.7861   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734   -0.6221   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    0.6922   -0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0610    1.9957   -0.4555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2101    1.9096   -1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    2.4744    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    3.0809   -1.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    3.6180   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439    4.6295   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    3.0141    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    1.7750    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    0.5134    0.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8277    0.1405    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0569   -1.4503   -1.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6941   -0.7085   -2.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -2.3774   -0.5535 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2740   -1.7102    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.3024   -0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9560   -2.0958    1.8078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0950   -2.8024    3.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -1.0287    1.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.3087    1.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0143   -2.7162    0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -2.9685    0.7012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2851   -0.9031    1.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7331   -3.8023    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297   -2.3459    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -2.6803   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -2.7038   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -1.6012   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154   -0.8706    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6406   -0.5282   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5815    0.8043   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8317    1.6181   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9911    1.2070   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6829    2.8900   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9696    2.6525    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1933    3.4419    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1301   -0.1088    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.7350   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4109    1.3725    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    0.7083    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -2.1456   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    0.0033   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -0.1565   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -1.4174   -3.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -3.1896   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -3.1801    3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -2.1079    3.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -3.6322    3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.0347    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 17 18  1  0
  6  9  1  0
 18 19  1  0
  2 17  1  0
 19 21  1  0
 13 12  2  0
 21 23  1  0
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  9 10  1  0
 32 27  1  0
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 27 29  1  0
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  6  7  1  6
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 14 13  1  0
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  4 40  1  0
  4 41  1  0
  3 38  1  0
  3 39  1  0
  2 37  1  6
  5 42  1  6
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  7 43  1  0
  7 44  1  0
  7 45  1  0
  1 34  1  0
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  8 46  1  0
  8 47  1  0
  8 48  1  0
 18 52  1  0
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 21 57  1  6
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 28 64  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₈

Average Mass

460.5230 Da

Monoisotopic Mass

460.20972 Da

IUPAC Name

(1'S,5'R,5aR,6S,6'S,7S,7'R,9aR,10'S,11'S)-1,1,5',6',7,10'-hexamethyl-3,8'-dioxo-3,5a,7,8,9,9a-hexahydro-1H-2',9',12',13'-tetraoxaspiro[2-benzoxepine-6,3'-tetracyclo[8.2.1.0^{1,5}.0^{7,11}]tridecane]-5a-carbaldehyde

Traditional Name

(1'S,5'R,5aR,6S,6'S,7S,7'R,9aR,10'S,11'S)-1,1,5',6',7,10'-hexamethyl-3,8'-dioxo-7,8,9,9a-tetrahydro-2',9',12',13'-tetraoxaspiro[2-benzoxepine-6,3'-tetracyclo[8.2.1.0^{1,5}.0^{7,11}]tridecane]-5a-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]C(=O)[C@]12C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]21O[C@]23O[C@@]4([H])[C@]([H])(C(=O)O[C@]4(O2)C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C25H32O8/c1-13-7-8-15-20(3,4)29-16(27)9-10-23(15,12-26)24(13)11-21(5)14(2)17-18-22(6,31-19(17)28)32-25(21,30-18)33-24/h9-10,12-15,17-18H,7-8,11H2,1-6H3/t13-,14-,15-,17+,18-,21+,22-,23+,24-,25+/m0/s1

InChI Key

NQBMUBGAOCZKBE-VCGJBDIASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Aspergillus novofumigatus	JEOL database	Rank, C., et al, Org. Lett. 10, 401 (2008)

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	3.49	ALOGPS
logP	3.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	115.03 m³·mol⁻¹	ChemAxon
Polarizability	46.74 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Rank, C., et al. (2008). Rank, C., et al, Org. Lett. 10, 401 (2008). Org. Lett..

Showing NP-Card for novofumigatonin (NP0038592)

MOL for NP0038592 (novofumigatonin)

3D MOL for NP0038592 (novofumigatonin)

3D SDF for NP0038592 (novofumigatonin)

3D-SDF for NP0038592 (novofumigatonin)

PDB for NP0038592 (novofumigatonin)

3D PDB for NP0038592 (novofumigatonin)

SMILES for NP0038592 (novofumigatonin)

INCHI for NP0038592 (novofumigatonin)

Structure for NP0038592 (novofumigatonin)

3D Structure for NP0038592 (novofumigatonin)