NP-MRD: Showing NP-Card for bisvertinol (NP0038844)

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Record Information

Version

2.0

Created at

2021-06-20 21:25:45 UTC

Updated at

2021-06-30 00:11:50 UTC

NP-MRD ID

NP0038844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bisvertinol

Provided By

JEOL Database JEOL Logo

Description

bisvertinol is found in Aspergillus sp. FKI-1746. bisvertinol was first documented in 2007 (Koyama, N. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123253D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202123253D          

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    1.1195    3.1918    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1/C(=O)[C@@]2(C([H])([H])[H])[C@@]3([H])\C(=C(\O[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C(=O)C(=C(O[H])[C@]3(O[C@@]2(O[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-14,22,29-30,32,34-35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1

> <INCHI_KEY>
GCICTZOEXJFTCE-PVBQTEGQSA-N

> <FORMULA>
C28H34O8

> <MOLECULAR_WEIGHT>
498.572

> <EXACT_MASS>
498.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.86418047507664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4Z,6S,7R,9S,13Z)-6,7,10-trihydroxy-4,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,12-dione

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.2497270930000006

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.274474401331329

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.497357177065686

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6684192387067966

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
143.1683

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4Z,6S,7R,9S,13Z)-6,7,10-trihydroxy-4,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
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   -0.5575    4.0778   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    4.6393   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    3.4426   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 32  1  0
 29 30  2  0
 10  9  1  0
 30 31  1  0
  9  8  1  0
 22 23  2  0
  8 35  1  0
 25 26  1  0
 13 33  1  0
  8  6  2  0
  6  5  1  0
 33 35  1  0
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 16 18  1  0
  4  3  1  0
 32 24  1  0
  3  2  2  0
 24 22  1  0
  2  1  1  0
 22 20  1  0
  6  7  1  0
 20 18  2  0
 35 36  2  0
 13 10  1  0
 18 19  1  0
 24 25  2  0
 16 17  1  1
 33 32  1  0
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 25 27  1  0
 10 11  1  0
 16 15  1  0
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 20 21  1  0
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 12 50  1  0
 34 68  1  0
 34 69  1  0
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 21 56  1  0
 21 57  1  0
 21 58  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       2.012  -5.343  -6.683  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.234  -4.502  -5.725  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.647  -3.308  -5.273  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.874  -2.514  -4.344  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.279  -1.317  -3.887  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.537  -0.486  -2.946  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.621  -1.095  -2.498  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.943   0.740  -2.532  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.191   1.408  -3.051  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.352   2.879  -2.654  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.511   3.792  -3.550  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.726   3.270  -2.881  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.080   3.031  -1.137  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.380   4.363  -0.728  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.027   2.192  -0.434  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.386   1.627   0.732  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.239   1.962   1.959  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.365   0.131   0.515  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.498  -0.402  -0.082  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.320  -0.657   0.811  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.284  -2.138   0.565  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.092  -0.084   1.438  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.802  -0.826   1.843  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.018   1.411   1.580  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.962   1.894   2.426  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.845   1.077   3.114  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.173   3.305   2.729  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.100   3.782   3.578  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.276   5.193   3.844  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.204   5.660   4.692  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.408   7.111   4.986  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.984   2.243   0.804  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.682   2.617  -0.670  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.356   3.758  -0.729  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.114   1.456  -1.500  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.044   1.073  -1.304  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.957  -4.874  -6.974  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.238  -6.313  -6.229  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.424  -5.517  -7.589  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.282  -4.912  -5.394  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.600  -2.906  -5.608  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.078  -2.927  -4.014  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.237  -0.941  -4.235  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.133  -0.456  -1.956  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.063   0.841  -2.698  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.228   1.344  -4.147  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.565   4.834  -3.218  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.461   3.490  -3.592  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.897   3.781  -4.576  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.271   2.783  -2.231  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.099   4.669  -1.316  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.350   3.047   2.069  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.803   1.563   2.881  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.255   1.564   1.857  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.095   0.343  -0.291  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.204  -2.679   1.514  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.180  -2.503   0.053  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.424  -2.401  -0.058  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.745   0.155   2.789  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.539   4.030   2.231  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.764   3.094   4.100  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.621   5.889   3.326  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.865   4.971   5.214  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.713   7.748   4.430  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.263   7.299   6.054  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.428   7.405   4.720  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.119   3.192   1.340  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.558   4.078  -1.754  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.034   4.639  -0.165  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.319   3.443  -0.311  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   40                                                  
CONECT    3    4    2   41                                                  
CONECT    4    5    3   42                                                  
CONECT    5    6    4   43                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   44                                                       
CONECT    8    9   35    6                                                  
CONECT    9   10    8   45   46                                             
CONECT   10    9   13   11   12                                             
CONECT   11   10   47   48   49                                             
CONECT   12   10   50                                                       
CONECT   13   33   10   14   15                                             
CONECT   14   13   51                                                       
CONECT   15   16   13                                                       
CONECT   16   32   18   17   15                                             
CONECT   17   16   52   53   54                                             
CONECT   18   16   20   19                                                  
CONECT   19   18   55                                                       
CONECT   20   22   18   21                                                  
CONECT   21   20   56   57   58                                             
CONECT   22   23   24   20                                                  
CONECT   23   22                                                            
CONECT   24   32   22   25                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   59                                                       
CONECT   27   25   28   60                                                  
CONECT   28   27   29   61                                                  
CONECT   29   30   28   62                                                  
CONECT   30   29   31   63                                                  
CONECT   31   30   64   65   66                                             
CONECT   32   16   24   33   67                                             
CONECT   33   13   35   32   34                                             
CONECT   34   33   68   69   70                                             
CONECT   35    8   33   36                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
    2.0123   -5.3434   -6.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -4.5018   -5.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -3.3082   -5.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -2.5139   -4.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -1.3170   -3.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -0.4861   -2.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -1.0953   -2.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.7397   -2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    1.4079   -3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    2.8787   -2.6541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5108    3.7918   -3.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    3.2700   -2.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    3.0312   -1.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3801    4.3631   -0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    2.1918   -0.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    1.6266    0.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2388    1.9623    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.1314    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -0.4018   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -0.6570    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -2.1376    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -0.0841    1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.8263    1.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.4109    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    1.8937    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.0769    3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    3.3050    2.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    3.7818    3.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2762    5.1926    3.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041    5.6603    4.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    7.1109    4.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.2427    0.8044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6820    2.6171   -0.6698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3560    3.7578   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0445    1.0734   -1.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2822   -4.9121   -5.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.9059   -5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -2.9269   -4.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.9414   -4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.4560   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    0.8410   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285    1.3440   -4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    4.8342   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    3.4903   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    3.7811   -4.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2630    7.2988    6.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4282    7.4046    4.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0
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 17 54  1  0
 14 51  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 34 68  1  0
 34 69  1  0
 34 70  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₈

Average Mass

498.5720 Da

Monoisotopic Mass

498.22537 Da

IUPAC Name

(1R,2R,4Z,6S,7R,9S,13Z)-6,7,10-trihydroxy-4,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,12-dione

Traditional Name

(1R,2R,4Z,6S,7R,9S,13Z)-6,7,10-trihydroxy-4,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,12-dione

CAS Registry Number

Not Available

SMILES

[H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1/C(=O)[C@@]2(C([H])([H])[H])[C@@]3([H])\C(=C(\O[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C(=O)C(=C(O[H])[C@]3(O[C@@]2(O[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H34O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-14,22,29-30,32,34-35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17-,20-19+/t22-,25+,26-,27+,28+/m1/s1

InChI Key

GCICTZOEXJFTCE-PVBQTEGQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp. FKI-1746	JEOL database	Koyama, N. et al., Org. Lett. 9, 425 (2007)

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	2.82	ALOGPS
logP	3.25	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.17 m³·mol⁻¹	ChemAxon
Polarizability	53.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Koyama, N. et al. (2007). Koyama, N. et al., Org. Lett. 9, 425 (2007). Org. Lett..

Showing NP-Card for bisvertinol (NP0038844)

MOL for NP0038844 (bisvertinol)

3D MOL for NP0038844 (bisvertinol)

3D SDF for NP0038844 (bisvertinol)

3D-SDF for NP0038844 (bisvertinol)

PDB for NP0038844 (bisvertinol)

3D PDB for NP0038844 (bisvertinol)

SMILES for NP0038844 (bisvertinol)

INCHI for NP0038844 (bisvertinol)

Structure for NP0038844 (bisvertinol)

3D Structure for NP0038844 (bisvertinol)