NP-MRD: Showing NP-Card for Flavimycin A (NP0010646)

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Record Information

Version

2.0

Created at

2021-01-05 20:05:45 UTC

Updated at

2021-07-15 17:06:41 UTC

NP-MRD ID

NP0010646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Flavimycin A

Provided By

NPAtlas

Description

(3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-methyl-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol belongs to the class of organic compounds known as isocoumarans. Isocoumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring. Flavimycin A is found in Aspergillus flavipes. Based on a literature review very few articles have been published on (3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-methyl-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107393D          

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M  END
> <DATABASE_ID>
NP0010646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C(C(O[H])=C1O[H])C([H])([H])[H])[C@@]([H])(O[H])O[C@]2([H])[C@]1([H])OC([H])([H])C2=C1C(O[H])=C(O[H])C(O[H])=C2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O9/c1-4-6-3-26-16(8(6)12(21)14(23)10(4)19)17-9-7(18(25)27-17)5(2)11(20)15(24)13(9)22/h16-25H,3H2,1-2H3/t16-,17+,18+/m1/s1

> <INCHI_KEY>
VJXHTAZAWHMKML-DVKDBIPTSA-N

> <FORMULA>
C18H18O9

> <MOLECULAR_WEIGHT>
378.333

> <EXACT_MASS>
378.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70313355337822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-methyl-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.989735811

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.121701933951773

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.522037863515692

> <JCHEM_PKA_STRONGEST_BASIC>
-4.229429866242163

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
92.72849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-methyl-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.9505    2.8274   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    2.8390   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    3.9936   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    5.2185   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    3.9687    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    5.1220    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.7674    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    2.7839    1.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.5911   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    1.6420   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    0.2271   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.5017   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.1862    0.2399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5411   -0.2018   -0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4626    0.5012    0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.2848    1.7479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7053    0.0358    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -1.6589    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.8108    1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -2.8086    3.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -4.0099    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -5.1512    1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -4.0249   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -5.1742   -0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -2.8185   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -2.8644   -1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.6176    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    1.8151   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    3.1757   -3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    3.5720   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    5.2577   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    6.0241    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    2.0869    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    0.0166   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    0.0638   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -0.1137    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    0.0634   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.2041    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    0.9445    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.9582    3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -3.7885    3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.6173    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -6.0324    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -6.0452   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -2.0369   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 10  2  1  0
 27 14  1  0
 13  9  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  1
 14 37  1  6
 16 38  1  1
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  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      -2.950   2.827  -3.114  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.233   2.839  -1.815  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.965   3.994  -1.124  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.366   5.218  -1.628  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.286   3.969   0.092  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.011   5.122   0.794  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.859   2.767   0.644  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.198   2.784   1.845  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.121   1.591  -0.045  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.804   1.642  -1.261  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.927   0.227  -1.715  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.733  -0.502  -0.580  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.820   0.186   0.240  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.541  -0.202  -0.195  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.463   0.501   0.621  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.586  -0.285   1.748  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.705   0.036   2.501  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.596  -1.659   1.242  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.117  -2.811   1.775  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.840  -2.809   3.097  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.993  -4.010   1.108  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.515  -5.151   1.649  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.335  -4.025  -0.104  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.159  -5.174  -0.847  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.811  -2.818  -0.626  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.163  -2.864  -1.836  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.927  -1.618   0.027  0.00  0.00           C+0
HETATM   28  H   UNK     0      -3.354   1.815  -3.300  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.257   3.176  -3.905  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.797   3.572  -3.104  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.849   5.258  -2.510  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.303   6.024   0.515  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.168   2.087   2.406  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.204   0.017  -2.506  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.980   0.064  -2.065  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.059  -0.114   1.282  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.684   0.063  -1.261  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.644  -0.204   2.368  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.993   0.945   2.178  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.492  -1.958   3.723  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.681  -3.789   3.553  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.913  -2.617   2.887  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.443  -6.032   1.197  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.512  -6.045  -0.518  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.205  -2.037  -2.247  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   31                                                       
CONECT    5    3    6    7                                                  
CONECT    6    5   32                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   33                                                       
CONECT    9    7   10   13                                                  
CONECT   10    9   11    2                                                  
CONECT   11   10   12   34   35                                             
CONECT   12   11   13                                                       
CONECT   13   12   14    9   36                                             
CONECT   14   13   15   27   37                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   38                                             
CONECT   17   16   39                                                       
CONECT   18   16   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   40   41   42                                             
CONECT   21   19   22   23                                                  
CONECT   22   21   43                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23   44                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25   45                                                       
CONECT   27   25   14   18                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   26                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
   -2.9505    2.8274   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333    2.8390   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647    3.9936   -1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659    5.2185   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858    3.9687    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114    5.1220    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    2.7674    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1979    2.7839    1.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.5911   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    1.6420   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    0.2271   -1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328   -0.5017   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    0.1862    0.2399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5411   -0.2018   -0.1948 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4626    0.5012    0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.2848    1.7479 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7053    0.0358    2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -1.6589    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166   -2.8108    1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -2.8086    3.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -4.0099    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -5.1512    1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -4.0249   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -5.1742   -0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -2.8185   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -2.8644   -1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.6176    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    1.8151   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    3.1757   -3.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    3.5720   -3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    5.2577   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    6.0241    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    2.0869    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045    0.0166   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802    0.0638   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -0.1137    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    0.0634   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -0.2041    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    0.9445    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.9582    3.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810   -3.7885    3.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.6173    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -6.0324    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -6.0452   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -2.0369   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 10  2  1  0
 27 14  1  0
 13  9  1  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  1
 14 37  1  6
 16 38  1  1
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₉

Average Mass

378.3330 Da

Monoisotopic Mass

378.09508 Da

IUPAC Name

(1S,3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-methyl-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol

Traditional Name

(1S,3S)-7-methyl-3-[(1R)-5,6,7-trihydroxy-4-methyl-1,3-dihydro-2-benzofuran-1-yl]-1,3-dihydro-2-benzofuran-1,4,5,6-tetrol

CAS Registry Number

Not Available

SMILES

CC1=C(O)C(O)=C(O)C2=C1CO[C@H]2[C@H]1OC(O)C2=C1C(O)=C(O)C(O)=C2C

InChI Identifier

InChI=1S/C18H18O9/c1-4-6-3-26-16(8(6)12(21)14(23)10(4)19)17-9-7(18(25)27-17)5(2)11(20)15(24)13(9)22/h16-25H,3H2,1-2H3/t16-,17+,18?/m1/s1

InChI Key

VJXHTAZAWHMKML-DVKDBIPTSA-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
Aspergillus flavipes	NPAtlas	22329646

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocoumarans. Isocoumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 1,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isocoumarans

Sub Class

Not Available

Direct Parent

Isocoumarans

Alternative Parents

Substituents

Isocoumaran
Phenol
Benzenoid
Hemiacetal
Oxacycle
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.81	ALOGPS
logP	1.99	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.73 m³·mol⁻¹	ChemAxon
Polarizability	36.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010409

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28289686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57345646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Flavimycin A (NP0010646)

MOL for NP0010646 (Flavimycin A)

3D MOL for NP0010646 (Flavimycin A)

3D SDF for NP0010646 (Flavimycin A)

3D-SDF for NP0010646 (Flavimycin A)

PDB for NP0010646 (Flavimycin A)

3D PDB for NP0010646 (Flavimycin A)

SMILES for NP0010646 (Flavimycin A)

INCHI for NP0010646 (Flavimycin A)

Structure for NP0010646 (Flavimycin A)

3D Structure for NP0010646 (Flavimycin A)