NP-MRD: Showing NP-Card for Phelligridin E (NP0005349)

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Record Information

Version

2.0

Created at

2020-12-09 02:36:48 UTC

Updated at

2021-07-15 16:51:45 UTC

NP-MRD ID

NP0005349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phelligridin E

Provided By

NPAtlas

Description

Phelligridin E is found in Inonotus obliquus and Phellinus igniarius. Based on a literature review very few articles have been published on 3-{5',6'-dihydroxy-5-methyl-3-oxo-3H-spiro[furan-2,1'-indene]-2'-yl}-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118183D          

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 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  8 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
  7  2  1  0  0  0  0
 26  9  1  0  0  0  0
 35 28  1  0  0  0  0
 35  6  1  0  0  0  0
 23 11  2  0  0  0  0
 22 15  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
 10 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 31 47  1  0  0  0  0
 33 48  1  0  0  0  0
 34 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C2C(C([H])=C(C3=C([H])C4=C(C(=O)O3)C3=C([H])C(O[H])=C(O[H])C([H])=C3C(=O)O4)[C@]22OC(=C([H])C2=O)C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H14O10/c1-9-2-21(30)25(35-9)13-7-18(29)15(26)4-10(13)3-14(25)19-8-20-22(24(32)33-19)11-5-16(27)17(28)6-12(11)23(31)34-20/h2-8,26-29H,1H3/t25-/m1/s1

> <INCHI_KEY>
DMSAIYCKECUGHO-UHFFFAOYSA-N

> <FORMULA>
C25H14O10

> <MOLECULAR_WEIGHT>
474.377

> <EXACT_MASS>
474.058696651

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
46.76828763784877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2R)-5',6'-dihydroxy-5-methyl-3-oxo-3H-spiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.451208749666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.072193814901164

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.969872250138995

> <JCHEM_PKA_STRONGEST_BASIC>
-4.894883842317011

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
123.02059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-5',6'-dihydroxy-5-methyl-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 54  0  0  0  0  0  0  0  0999 V2000
   -3.3634    3.5883    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    2.3970    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    2.3516   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.0648   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.6829   -2.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.2518   -0.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2486    1.2551    0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.7565    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.5336    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.5799    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -1.3973    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.3731    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.2097    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -3.1999    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.9278    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -0.7344    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    0.5368    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    0.7792    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    1.6205    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    2.9219    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.4472    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.1893    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.0613    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.9571    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.1462   -0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.6697   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.9367    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -1.8249    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -2.7065    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744   -2.3272    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461   -3.1887    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9477   -0.9788   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2541   -0.5133   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -0.0664   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.4812   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    3.4590    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    3.7152    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    4.4687    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.0762   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -2.5797    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.5994    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316    0.0705    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    3.0502    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.3010   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -2.8955    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -3.7687    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -4.1791    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0122   -1.1710   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200    0.9902   -0.2026 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
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  7  2  1  0
 26  9  1  0
 35 28  1  0
 35  6  1  0
 23 11  2  0
 22 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
 10 40  1  0
 16 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 27 45  1  0
 29 46  1  0
 31 47  1  0
 33 48  1  0
 34 49  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      -3.363   3.588   1.127  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.821   2.397   0.380  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.855   2.352  -0.940  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.251   1.065  -1.310  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.771   0.683  -2.386  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.327   0.252  -0.071  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.249   1.255   0.920  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.282  -0.757   0.028  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.191  -0.534   0.056  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.068  -1.580   0.152  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.430  -1.397   0.180  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.276  -2.373   0.270  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.572  -2.210   0.297  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.336  -3.200   0.387  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.070  -0.928   0.226  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.445  -0.734   0.253  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.971   0.537   0.183  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.340   0.779   0.206  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.113   1.621   0.084  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.588   2.922   0.011  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.736   1.447   0.056  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.225   0.189   0.126  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.875  -0.061   0.103  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.971   0.957   0.008  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.320   2.146  -0.062  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.666   0.670  -0.011  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.859  -1.937   0.090  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.306  -1.825   0.040  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.366  -2.707   0.069  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.674  -2.327   0.005  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.746  -3.189   0.031  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.948  -0.979  -0.094  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.254  -0.513  -0.164  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.926  -0.066  -0.126  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.587  -0.481  -0.059  0.00  0.00           C+0
HETATM   36  H   UNK     0      -3.272   3.459   2.204  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.452   3.715   0.880  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.845   4.469   0.714  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.233   3.076  -1.657  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.674  -2.580   0.208  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.095  -1.599   0.330  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.032   0.071   0.275  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.591   3.050   0.031  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.123   2.301  -0.020  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.334  -2.896   0.170  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.143  -3.769   0.147  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.713  -4.179   0.099  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.012  -1.171  -0.142  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.120   0.990  -0.203  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   35                                             
CONECT    7    6    2                                                       
CONECT    8    6    9   27                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   22                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   42                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   43                                                       
CONECT   21   19   22   44                                                  
CONECT   22   21   23   15                                                  
CONECT   23   22   24   11                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    9                                                       
CONECT   27    8   28   45                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   46                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   47                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32   48                                                       
CONECT   34   32   35   49                                                  
CONECT   35   34   28    6                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40   10                                                            
CONECT   41   16                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   27                                                            
CONECT   46   29                                                            
CONECT   47   31                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

RDKit          3D

49 54  0  0  0  0  0  0  0  0999 V2000
   -3.3634    3.5883    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    2.3970    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8547    2.3516   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508    1.0648   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.6829   -2.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269    0.2518   -0.0709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2486    1.2551    0.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.7565    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.5336    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.5799    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305   -1.3973    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.3731    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.2097    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -3.1999    0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0698   -0.9278    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -0.7344    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    0.5368    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396    0.7792    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    1.6205    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885    2.9219    0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.4472    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.1893    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -0.0613    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    0.9571    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    2.1462   -0.0623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.6697   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.9367    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063   -1.8249    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -2.7065    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744   -2.3272    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7461   -3.1887    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9477   -0.9788   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2541   -0.5133   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -0.0664   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.4812   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    3.4590    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    3.7152    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    4.4687    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.0762   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -2.5797    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.5994    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316    0.0705    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5911    3.0502    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.3010   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -2.8955    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -3.7687    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -4.1791    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0122   -1.1710   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200    0.9902   -0.2026 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
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  7  2  1  0
 26  9  1  0
 35 28  1  0
 35  6  1  0
 23 11  2  0
 22 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
 10 40  1  0
 16 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 27 45  1  0
 29 46  1  0
 31 47  1  0
 33 48  1  0
 34 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₁₄O₁₀

Average Mass

474.3770 Da

Monoisotopic Mass

474.05870 Da

IUPAC Name

3-[(2R)-5',6'-dihydroxy-5-methyl-3-oxo-3H-spiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione

Traditional Name

3-[(2R)-5',6'-dihydroxy-5-methyl-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2(O1)C(=CC1=CC(O)=C(O)C=C21)C1=CC2=C(C(=O)O1)C1=CC(O)=C(O)C=C1C(=O)O2

InChI Identifier

InChI=1S/C25H14O10/c1-9-2-21(30)25(35-9)13-7-18(29)15(26)4-10(13)3-14(25)19-8-20-22(24(32)33-19)11-5-16(27)17(28)6-12(11)23(31)34-20/h2-8,26-29H,1H3

InChI Key

DMSAIYCKECUGHO-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
Inonotus obliquus	LOTUS Database	35616633
Phellinus igniarius	NPAtlas	15165144

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Benzopyran
2-benzopyran
Indene
1-hydroxy-2-unsubstituted benzenoid
Pyranone
3-furanone
Pyran
Benzenoid
Heteroaromatic compound
Dihydrofuran
Vinylogous ester
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	3.47	ALOGPS
logP	2.45	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.97	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	123.02 m³·mol⁻¹	ChemAxon
Polarizability	46.77 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010169

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9663141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11488329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phelligridin E (NP0005349)

MOL for NP0005349 (Phelligridin E)

3D MOL for NP0005349 (Phelligridin E)

3D SDF for NP0005349 (Phelligridin E)

3D-SDF for NP0005349 (Phelligridin E)

PDB for NP0005349 (Phelligridin E)

3D PDB for NP0005349 (Phelligridin E)

SMILES for NP0005349 (Phelligridin E)

INCHI for NP0005349 (Phelligridin E)

Structure for NP0005349 (Phelligridin E)

3D Structure for NP0005349 (Phelligridin E)