NP-MRD: Showing NP-Card for Fusarnaphthoquinone C (NP0009437)

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Record Information

Version

2.0

Created at

2020-12-09 06:49:17 UTC

Updated at

2021-07-15 17:03:15 UTC

NP-MRD ID

NP0009437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fusarnaphthoquinone C

Provided By

NPAtlas

Description

Fusarnaphthoquinone C is found in Fusarium. Based on a literature review very few articles have been published on 3,5,5',8,8'-pentahydroxy-6-methoxy-3,6'-dimethyl-7'-(2-oxopropyl)-3,3',4,4',9,10-hexahydro-1H,1'H-spiro[anthracene-2,2'-naphthalene]-1',4',9,10-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106353D          

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M  END

     RDKit          3D

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M  END


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 38 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]1(C(=O)C2=C(O[H])C(=C(C(O[H])=C2C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O11/c1-10(30)5-12-11(2)22(33)19-16(32)9-29(27(38)21(19)23(12)34)8-14-13(7-28(29,3)39)25(36)20-18(24(14)35)15(31)6-17(40-4)26(20)37/h6,31,33-34,37,39H,5,7-9H2,1-4H3/t28-,29+/m1/s1

> <INCHI_KEY>
USUHWZUPMUFZEC-UHFFFAOYSA-N

> <FORMULA>
C29H26O11

> <MOLECULAR_WEIGHT>
550.516

> <EXACT_MASS>
550.147511657

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.687481399319324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3,5,5',8,8'-pentahydroxy-6-methoxy-3,6'-dimethyl-7'-(2-oxopropyl)-3,3',4,4',9,10-hexahydro-1H,1'H-spiro[anthracene-2,2'-naphthalene]-1',4',9,10-tetrone

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.907776604333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.883641657517554

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.280238570752365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1238316591518105

> <JCHEM_POLAR_SURFACE_AREA>
195.72999999999996

> <JCHEM_REFRACTIVITY>
141.32109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3,5,5',8,8'-pentahydroxy-6-methoxy-3,6'-dimethyl-7'-(2-oxopropyl)-1,4-dihydro-3'H-spiro[anthracene-2,2'-naphthalene]-1',4',9,10-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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 38 66  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       9.118   1.307  -0.139  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.222   0.232   0.061  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.862   0.483   0.171  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.319   1.750   0.097  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.979   2.001   0.206  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.409   3.248   0.137  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.131   0.922   0.400  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.648  -0.352   0.478  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.003  -0.560   0.363  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.497  -1.851   0.445  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.757  -1.511   0.683  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.210  -2.678   0.756  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.344  -1.315   0.803  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.853  -0.088   0.729  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.396   0.073   0.868  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.289  -0.898  -0.081  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.402  -0.152  -1.393  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.293   1.017  -1.164  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.960   2.212  -1.471  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.620   0.851  -0.565  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.661   1.718  -0.758  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.426   2.817  -1.572  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.866   1.455  -0.141  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.994   2.394  -0.360  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.085   0.352   0.670  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.406   0.134   1.307  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.421  -0.354   0.329  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.068  -0.872  -1.021  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.595  -0.324   0.658  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.033  -0.519   0.860  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.140  -1.636   1.639  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.798  -0.258   0.234  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.674  -1.153   0.413  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.936  -2.233   1.048  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.394  -2.215  -0.207  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.269  -2.344  -1.423  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.536  -3.231  -0.225  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.331  -2.398   1.002  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.692   1.085   0.527  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.216   2.249   0.457  0.00  0.00           O+0
HETATM   41  H   UNK     0       8.934   1.710  -1.157  0.00  0.00           H+0
HETATM   42  H   UNK     0      10.173   1.006   0.023  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.882   2.117   0.581  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.996   2.578  -0.056  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.921   4.109  -0.001  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.482  -2.063   0.368  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.088   1.108   0.698  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.136  -0.283   1.904  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.879  -0.774  -2.168  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.572   0.278  -1.708  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.191   3.461  -1.715  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.765   3.345   0.155  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.963   2.041  -0.006  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.018   2.617  -1.465  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.349  -0.584   2.123  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.763   1.095   1.759  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.339  -1.936  -1.172  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.012  -0.726  -1.269  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.640  -0.256  -1.770  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.926  -1.969   2.144  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.993  -1.660  -2.237  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.200  -3.385  -1.842  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.347  -2.183  -1.218  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.877  -3.374  -1.138  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.770  -3.391   0.889  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.783  -2.242   1.945  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   45                                                       
CONECT    7    5    8   39                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   46                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   38                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   47   48                                             
CONECT   16   15   17   35   33                                             
CONECT   17   16   18   49   50                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   32                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   51                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23   52   53   54                                             
CONECT   25   23   26   30                                                  
CONECT   26   25   27   55   56                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   57   58   59                                             
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30   60                                                       
CONECT   32   30   33   20                                                  
CONECT   33   32   34   16                                                  
CONECT   34   33                                                            
CONECT   35   16   36   37   38                                             
CONECT   36   35   61   62   63                                             
CONECT   37   35   64                                                       
CONECT   38   35   13   65   66                                             
CONECT   39   14   40    7                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    6                                                            
CONECT   46   10                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   31                                                            
CONECT   61   36                                                            
CONECT   62   36                                                            
CONECT   63   36                                                            
CONECT   64   37                                                            
CONECT   65   38                                                            
CONECT   66   38                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
    9.1178    1.3074   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    0.2315    0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8620    0.4833    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    1.7498    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    2.0006    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    3.2481    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    0.9223    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477   -0.3515    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.5596    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -1.8508    0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -1.5108    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -2.6784    0.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -1.3148    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -0.0878    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.0733    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -0.8976   -0.0805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4015   -0.1518   -1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    1.0171   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    2.2120   -1.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    0.8506   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.7180   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    2.8172   -1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    1.4550   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9941    2.3939   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    0.3524    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    0.1342    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4206   -0.3543    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0679   -0.8721   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5946   -0.3238    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -0.5185    0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -1.6361    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -0.2577    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -1.1534    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -2.2330    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -2.2145   -0.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2693   -2.3442   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -3.2311   -0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -2.3984    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    1.0854    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162    2.2486    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    1.7099   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1726    1.0063    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    2.1174    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    2.5778   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    4.1088   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4822   -2.0632    0.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    1.1076    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.2829    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -0.7742   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.2784   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913    3.4613   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    3.3453    0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635    2.0412   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    2.6166   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -0.5844    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629    1.0946    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3391   -1.9363   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118   -0.7263   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397   -0.2564   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -1.9687    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -1.6602   -2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -3.3845   -1.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -2.1826   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770   -3.3738   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698   -3.3908    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -2.2417    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 16 35  1  0
 35 36  1  0
 35 37  1  6
 35 38  1  0
 14 39  1  0
 39 40  2  0
  9  3  1  0
 38 13  1  0
 39  7  1  0
 16 33  1  1
 32 20  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
 10 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 22 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 31 60  1  0
 36 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  1  0
 38 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₂₆O₁₁

Average Mass

550.5160 Da

Monoisotopic Mass

550.14751 Da

IUPAC Name

(2R,3R)-3,5,5',8,8'-pentahydroxy-6-methoxy-3,6'-dimethyl-7'-(2-oxopropyl)-3,3',4,4',9,10-hexahydro-1H,1'H-spiro[anthracene-2,2'-naphthalene]-1',4',9,10-tetrone

Traditional Name

(2R,3R)-3,5,5',8,8'-pentahydroxy-6-methoxy-3,6'-dimethyl-7'-(2-oxopropyl)-1,4-dihydro-3'H-spiro[anthracene-2,2'-naphthalene]-1',4',9,10-tetrone

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(CC(C)(O)C3(CC(=O)C4=C(C(O)=C(CC(C)=O)C(C)=C4O)C3=O)C1)C2=O

InChI Identifier

InChI=1S/C29H26O11/c1-10(30)5-12-11(2)22(33)19-16(32)9-29(27(38)21(19)23(12)34)8-14-13(7-28(29,3)39)25(36)20-18(24(14)35)15(31)6-17(40-4)26(20)37/h6,31,33-34,37,39H,5,7-9H2,1-4H3

InChI Key

USUHWZUPMUFZEC-UHFFFAOYSA-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
Fusarium	NPAtlas	20815366

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	3.13	ALOGPS
logP	3.91	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	195.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.32 m³·mol⁻¹	ChemAxon
Polarizability	55.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013984

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fusarnaphthoquinone C (NP0009437)

MOL for NP0009437 (Fusarnaphthoquinone C)

3D MOL for NP0009437 (Fusarnaphthoquinone C)

3D SDF for NP0009437 (Fusarnaphthoquinone C)

3D-SDF for NP0009437 (Fusarnaphthoquinone C)

PDB for NP0009437 (Fusarnaphthoquinone C)

3D PDB for NP0009437 (Fusarnaphthoquinone C)

SMILES for NP0009437 (Fusarnaphthoquinone C)

INCHI for NP0009437 (Fusarnaphthoquinone C)

Structure for NP0009437 (Fusarnaphthoquinone C)

3D Structure for NP0009437 (Fusarnaphthoquinone C)