NP-MRD: Showing NP-Card for Inonotusin B (NP0010079)

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Record Information

Version

2.0

Created at

2021-01-05 19:42:55 UTC

Updated at

2021-07-15 17:05:05 UTC

NP-MRD ID

NP0010079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inonotusin B

Provided By

NPAtlas

Description

3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-(2-oxopropyl)-1H,6H-pyrano[4,3-c]isochromen-1-one belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Inonotusin B is found in Inonotus hispidus. Based on a literature review very few articles have been published on 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-(2-oxopropyl)-1H,6H-pyrano[4,3-c]isochromen-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106553D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106553D          

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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31  5  1  0  0  0  0
 23  7  2  0  0  0  0
 31 24  1  0  0  0  0
 19 12  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
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  6  0  0  0
  8 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010079

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H18O8/c1-11(24)6-20-14-9-18(27)19(28)10-15(14)22-21(31-20)8-13(30-23(22)29)4-2-12-3-5-16(25)17(26)7-12/h2-5,7-10,20,25-28H,6H2,1H3/b4-2+/t20-/m1/s1

> <INCHI_KEY>
UJLQHQYCNPJDFN-DUXPYHPUSA-N

> <FORMULA>
C23H18O8

> <MOLECULAR_WEIGHT>
422.389

> <EXACT_MASS>
422.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41232112834578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-(2-oxopropyl)-1H,6H-pyrano[4,3-c]isochromen-1-one

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.9489323223333326

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.337006486612212

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.531423030237544

> <JCHEM_PKA_STRONGEST_BASIC>
-4.906475447854782

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
113.6763

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-(2-oxopropyl)-6H-pyrano[4,3-c]isochromen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.4944    0.9562    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.2235    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -0.9004    1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    0.7672    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772    0.4225   -0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0980    1.0127   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    0.3462   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.9631   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    0.2613   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    0.9600   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    0.3071    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    0.9973    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802    0.2607    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    0.8738    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960    2.2457    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    2.9124    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    3.0024    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    4.3741    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    2.3581    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -1.0279   -0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -1.7090   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -2.9484   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -1.0566   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -1.7801   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -3.1470   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -3.7390   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -5.1164   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -3.0151   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -3.6352   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -1.6539   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.0283   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018    0.5423    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785    0.7789    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    2.0296    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    1.8827    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.4814    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346    0.8987   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.0444   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.0269    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -0.7975   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279   -0.8182    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.3132    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    3.9140    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    4.9037    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    3.0003    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -3.7695   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -5.7307   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -3.1087   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -1.0785   -0.7438 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31  5  1  0
 23  7  2  0
 31 24  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 30 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      -6.494   0.956   1.085  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.225   0.224   1.403  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.285  -0.900   1.929  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.892   0.767   1.125  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.377   0.423  -0.283  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.098   1.013  -0.357  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.910   0.346  -0.298  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.314   0.963  -0.188  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.490   0.261  -0.132  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.795   0.960  -0.013  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.920   0.307   0.043  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.186   0.997   0.159  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.380   0.261   0.217  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.607   0.874   0.328  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.696   2.246   0.385  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.903   2.912   0.496  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.542   3.002   0.330  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.597   4.374   0.385  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.319   2.358   0.218  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.423  -1.028  -0.185  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.272  -1.709  -0.292  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.329  -2.948  -0.334  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.930  -1.057  -0.353  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.172  -1.780  -0.464  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.214  -3.147  -0.610  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.440  -3.739  -0.796  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.508  -5.116  -0.945  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.617  -3.015  -0.840  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.837  -3.635  -1.030  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.580  -1.654  -0.694  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.357  -1.028  -0.503  0.00  0.00           C+0
HETATM   32  H   UNK     0      -7.002   0.542   0.207  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.178   0.779   1.957  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.333   2.030   0.966  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.958   1.883   1.186  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.119   0.481   1.872  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.035   0.899  -1.033  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.359   2.044  -0.144  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.775   2.027   0.026  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.903  -0.798  -0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.328  -0.818   0.173  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.540   0.313   0.374  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.978   3.914   0.537  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.742   4.904   0.343  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.455   3.000   0.180  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.356  -3.769  -0.590  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.728  -5.731  -0.929  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.685  -3.109  -1.067  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.521  -1.079  -0.744  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   35   36                                             
CONECT    5    4    6   31   37                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15   42                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   43                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17   44                                                       
CONECT   19   17   12   45                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24    7                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   46                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   47                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   48                                                       
CONECT   30   28   31   49                                                  
CONECT   31   30    5   24                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   25                                                            
CONECT   47   27                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

RDKit          3D

49 52  0  0  0  0  0  0  0  0999 V2000
   -6.4944    0.9562    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    0.2235    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -0.9004    1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    0.7672    1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772    0.4225   -0.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0980    1.0127   -0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    0.3462   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.9631   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    0.2613   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    0.9600   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    0.3071    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861    0.9973    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802    0.2607    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    0.8738    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960    2.2457    0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028    2.9124    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    3.0024    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    4.3741    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    2.3581    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -1.0279   -0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -1.7090   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286   -2.9484   -0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -1.0566   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -1.7801   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -3.1470   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -3.7390   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -5.1164   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -3.0151   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373   -3.6352   -1.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805   -1.6539   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -1.0283   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018    0.5423    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1785    0.7789    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3332    2.0296    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    1.8827    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.4814    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346    0.8987   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.0444   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.0269    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -0.7975   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279   -0.8182    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.3132    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    3.9140    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    4.9037    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    3.0003    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -3.7695   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -5.7307   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -3.1087   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5207   -1.0785   -0.7438 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31  5  1  0
 23  7  2  0
 31 24  1  0
 19 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 25 46  1  0
 27 47  1  0
 29 48  1  0
 30 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₁₈O₈

Average Mass

422.3890 Da

Monoisotopic Mass

422.10017 Da

IUPAC Name

(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-(2-oxopropyl)-1H,6H-pyrano[4,3-c]isochromen-1-one

Traditional Name

(6R)-3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-(2-oxopropyl)-6H-pyrano[4,3-c]isochromen-1-one

CAS Registry Number

Not Available

SMILES

CC(=O)CC1OC2=C(C(=O)OC(\C=C\C3=CC(O)=C(O)C=C3)=C2)C2=CC(O)=C(O)C=C12

InChI Identifier

InChI=1S/C23H18O8/c1-11(24)6-20-14-9-18(27)19(28)10-15(14)22-21(31-20)8-13(30-23(22)29)4-2-12-3-5-16(25)17(26)7-12/h2-5,7-10,20,25-28H,6H2,1H3/b4-2+

InChI Key

UJLQHQYCNPJDFN-DUXPYHPUSA-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 hispidus	NPAtlas	21628917

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Ketone
Lactone
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	3.59	ALOGPS
logP	2.95	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.68 m³·mol⁻¹	ChemAxon
Polarizability	43.41 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

NPA003251

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53248453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Inonotusin B (NP0010079)

MOL for NP0010079 (Inonotusin B)

3D MOL for NP0010079 (Inonotusin B)

3D SDF for NP0010079 (Inonotusin B)

3D-SDF for NP0010079 (Inonotusin B)

PDB for NP0010079 (Inonotusin B)

3D PDB for NP0010079 (Inonotusin B)

SMILES for NP0010079 (Inonotusin B)

INCHI for NP0010079 (Inonotusin B)

Structure for NP0010079 (Inonotusin B)

3D Structure for NP0010079 (Inonotusin B)