NP-MRD: Showing NP-Card for Inoscavin C (NP0006222)

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Record Information

Version

2.0

Created at

2020-12-09 03:15:09 UTC

Updated at

2021-07-15 16:54:10 UTC

NP-MRD ID

NP0006222

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inoscavin C

Provided By

NPAtlas

Description

Inoscavin C belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Inoscavin C is found in Hymenochaete xerantica and Inonotus. Inoscavin C was first documented in 2011 (PMID: 21468702). Based on a literature review very few articles have been published on inoscavin C (PMID: 29271444) (PMID: 25920271) (PMID: 25811373).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118263D          

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 13  6  1  0  0  0  0
 31 15  2  0  0  0  0
 27 20  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006222

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C2=C([H])C3=C(C(C(=O)C([H])([H])[H])=C(O3)C3=C([H])C([H])=C(O[H])C(O[H])=C3[H])C(=O)O2)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O8/c1-11(24)20-21-19(31-22(20)13-4-7-16(26)18(28)9-13)10-14(30-23(21)29)5-2-12-3-6-15(25)17(27)8-12/h2-10,25-28H,1H3/b5-2+

> <INCHI_KEY>
HKRPUELQNBGEIC-GORDUTHDSA-N

> <FORMULA>
C23H16O8

> <MOLECULAR_WEIGHT>
420.373

> <EXACT_MASS>
420.084517475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.806898760126536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4H-furo[3,2-c]pyran-4-one

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.2039032389999993

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.087936489401459

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.324236293447441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.176520697652745

> <JCHEM_POLAR_SURFACE_AREA>
137.43

> <JCHEM_REFRACTIVITY>
113.21869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]furo[3,2-c]pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.3617    3.4994    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    2.4001    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    2.6639    2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.1415    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -0.0337    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -0.3749    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353    0.5158    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    0.1754    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571   -1.0785   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4980   -1.3827   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -2.0050   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -3.2499   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -1.6503   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.9008   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -0.3745    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.8251   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.0143    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -0.4871    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    0.2886    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.1702    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -1.4270   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750   -1.8177   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159   -0.9484   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224   -1.3311   -0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    0.3261    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477    1.1917    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839    0.7032    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    1.2231    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.7075    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    2.8860    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    0.9154    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    3.2104   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    3.7783    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    4.3719    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    1.5106    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5734    0.8737    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883   -2.3168   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -3.9983   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -2.3767   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.8298   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -1.5038   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    1.3059    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -2.1573   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997   -2.8239   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4327   -2.2706   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    0.9134    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.7180    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31  4  1  0
 13  6  1  0
 31 15  2  0
 27 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  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      -3.362   3.499   0.070  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.038   2.400   1.043  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.310   2.664   2.265  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.462   1.141   0.620  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.047  -0.034   0.234  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.454  -0.375   0.134  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.435   0.516   0.455  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.791   0.175   0.353  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.157  -1.079  -0.078  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.498  -1.383  -0.168  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.163  -2.005  -0.412  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.579  -3.250  -0.839  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.839  -1.650  -0.304  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.076  -0.901  -0.066  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.901  -0.375   0.098  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.404  -0.825  -0.067  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.450   0.014   0.203  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.830  -0.487   0.021  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.862   0.289   0.270  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.222  -0.170   0.102  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.560  -1.427  -0.321  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.875  -1.818  -0.465  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.916  -0.948  -0.186  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.222  -1.331  -0.327  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.602   0.326   0.244  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.648   1.192   0.522  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.284   0.703   0.383  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.215   1.223   0.609  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.001   1.708   0.784  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.197   2.886   1.180  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.082   0.915   0.530  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.110   3.210  -0.958  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.411   3.778   0.219  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.736   4.372   0.405  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.258   1.511   0.800  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.573   0.874   0.604  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.788  -2.317  -0.489  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.981  -3.998  -1.106  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.079  -2.377  -0.565  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.593  -1.830  -0.404  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.952  -1.504  -0.320  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.647   1.306   0.612  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.804  -2.157  -0.557  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.100  -2.824  -0.804  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.433  -2.271  -0.643  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.605   0.913   0.419  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.103   1.718   0.724  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   31                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   37                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   38                                                       
CONECT   13   11    6   39                                                  
CONECT   14    5   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21   23   44                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   45                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25   46                                                       
CONECT   27   25   20   47                                                  
CONECT   28   17   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    4   15                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
   -3.3617    3.4994    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    2.4001    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    2.6639    2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    1.1415    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0471   -0.0337    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4540   -0.3749    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353    0.5158    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    0.1754    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571   -1.0785   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4980   -1.3827   -0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -2.0050   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -3.2499   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -1.6503   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.9008   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -0.3745    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.8251   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    0.0143    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -0.4871    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    0.2886    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.1702    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -1.4270   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8750   -1.8177   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159   -0.9484   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224   -1.3311   -0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6024    0.3261    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477    1.1917    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839    0.7032    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    1.2231    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.7075    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    2.8860    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    0.9154    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    3.2104   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    3.7783    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    4.3719    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    1.5106    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5734    0.8737    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883   -2.3168   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -3.9983   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -2.3767   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -1.8298   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517   -1.5038   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    1.3059    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8037   -2.1573   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997   -2.8239   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4327   -2.2706   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    0.9134    0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.7180    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31  4  1  0
 13  6  1  0
 31 15  2  0
 27 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₁₆O₈

Average Mass

420.3730 Da

Monoisotopic Mass

420.08452 Da

IUPAC Name

3-acetyl-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4H-furo[3,2-c]pyran-4-one

Traditional Name

3-acetyl-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]furo[3,2-c]pyran-4-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(OC2=C1C(=O)OC(\C=C\C1=CC(O)=C(O)C=C1)=C2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C23H16O8/c1-11(24)20-21-19(31-22(20)13-4-7-16(26)18(28)9-13)10-14(30-23(21)29)5-2-12-3-6-15(25)17(27)8-12/h2-10,25-28H,1H3/b5-2+

InChI Key

HKRPUELQNBGEIC-GORDUTHDSA-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
Hymenochaete xerantica	LOTUS Database	35616633
Inonotus	NPAtlas	16488146

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Catechol
Aryl alkyl ketone
Aryl ketone
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Furan
Heteroaromatic compound
Lactone
Ketone
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	3.92	ALOGPS
logP	3.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.32	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	137.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.22 m³·mol⁻¹	ChemAxon
Polarizability	43.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003368

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23269538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44410484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng S, Deng S, Huang Y, Huang M, Zhao P, Ma X, Wen Y, Wang Q, Yang X: Anti-diabetic activity of a polyphenol-rich extract from Phellinus igniarius in KK-Ay mice with spontaneous type 2 diabetes mellitus. Food Funct. 2018 Jan 24;9(1):614-623. doi: 10.1039/c7fo01460k. [PubMed:29271444 ]
Zan LF, Bao HY, Bau T, Li Y: A new antioxidant pyrano[4,3-c][2]benzopyran-1,6-dione derivative from the medicinal mushroom Fomitiporia ellipsoidea. Nat Prod Commun. 2015 Feb;10(2):315-6. [PubMed:25920271 ]
Suabjakyong P, Saiki R, Van Griensven LJ, Higashi K, Nishimura K, Igarashi K, Toida T: Polyphenol extract from Phellinus igniarius protects against acrolein toxicity in vitro and provides protection in a mouse stroke model. PLoS One. 2015 Mar 26;10(3):e0122733. doi: 10.1371/journal.pone.0122733. eCollection 2015. [PubMed:25811373 ]
Zheng W, Liu Y, Pan S, Yuan W, Dai Y, Wei J: Involvements of S-nitrosylation and denitrosylation in the production of polyphenols by Inonotus obliquus. Appl Microbiol Biotechnol. 2011 Jun;90(5):1763-72. doi: 10.1007/s00253-011-3241-3. Epub 2011 Apr 6. [PubMed:21468702 ]

Showing NP-Card for Inoscavin C (NP0006222)

MOL for NP0006222 (Inoscavin C)

3D MOL for NP0006222 (Inoscavin C)

3D SDF for NP0006222 (Inoscavin C)

3D-SDF for NP0006222 (Inoscavin C)

PDB for NP0006222 (Inoscavin C)

3D PDB for NP0006222 (Inoscavin C)

SMILES for NP0006222 (Inoscavin C)

INCHI for NP0006222 (Inoscavin C)

Structure for NP0006222 (Inoscavin C)

3D Structure for NP0006222 (Inoscavin C)