NP-MRD: Showing NP-Card for Inoscavin D (NP0006510)

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Record Information

Version

2.0

Created at

2020-12-09 03:30:26 UTC

Updated at

2021-07-15 16:55:00 UTC

NP-MRD ID

NP0006510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Inoscavin D

Provided By

NPAtlas

Description

Inoscavin D is found in Hymenochaete xerantica and Inonotus. Inoscavin D was first documented in 2006 (PMID: 16908141). Based on a literature review very few articles have been published on 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-6-methoxy-1H,6H-pyrano[4,3-c]isochromen-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242118283D          

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M  END

     RDKit          3D

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M  END

  Mrv1652306242118283D          

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M  END
> <DATABASE_ID>
NP0006510

> <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])(OC([H])([H])[H])O3)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O8/c1-27-21-13-9-17(25)16(24)8-12(13)19-18(29-21)7-11(28-20(19)26)4-2-10-3-5-14(22)15(23)6-10/h2-9,21-25H,1H3/b4-2+/t21-/m0/s1

> <INCHI_KEY>
ZWAYHEUXGNTJFZ-DUXPYHPUSA-N

> <FORMULA>
C21H16O8

> <MOLECULAR_WEIGHT>
396.351

> <EXACT_MASS>
396.084517475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73195210077731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.123446246999999

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.324474187123023

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.475344159165417

> <JCHEM_PKA_STRONGEST_BASIC>
-4.248252234401371

> <JCHEM_POLAR_SURFACE_AREA>
125.68

> <JCHEM_REFRACTIVITY>
105.45209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    4.3087   -2.8938    1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -1.6868    1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -1.4531    0.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8789   -1.3828    0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -0.3064   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -0.3380    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    0.7708   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    0.8314   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -0.1949    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918   -0.1754    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    0.8970   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057    0.8507   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923   -0.2618    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7873   -0.3012    0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   -1.3380    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173   -2.4673    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -1.2913    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    1.8534   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    1.9431   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    3.0253   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.8568   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.9167   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    2.0281   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    2.0291   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    3.1878   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    0.9253   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.9555   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.1826   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.2216   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -3.0402    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -3.0461    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -3.7245    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -2.3365   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.2389    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    1.7602   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -1.1101    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    1.7887   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3108    1.6954   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3515    0.4859   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423   -3.3007    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -2.1659    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.9110   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    4.0016   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    1.7743   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.0303    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  3  1  0
 21  5  2  0
 29 22  1  0
 17 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  6
  6 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 23 42  1  0
 25 43  1  0
 27 44  1  0
 28 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       4.309  -2.894   1.851  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.675  -1.687   1.715  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.267  -1.453   0.389  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.879  -1.383   0.373  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.132  -0.306  -0.025  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.259  -0.338   0.010  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.949   0.771  -0.402  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.414   0.831  -0.401  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.138  -0.195   0.002  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.592  -0.175   0.018  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.331   0.897  -0.379  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.706   0.851  -0.339  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.392  -0.262   0.096  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.787  -0.301   0.134  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.641  -1.338   0.494  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.317  -2.467   0.936  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.264  -1.291   0.454  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.325   1.853  -0.825  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.998   1.943  -0.881  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.460   3.025  -1.301  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.727   0.857  -0.478  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.188   0.917  -0.524  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.862   2.028  -0.965  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.264   2.029  -0.993  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.868   3.188  -1.451  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.962   0.925  -0.583  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.360   0.956  -0.623  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.278  -0.183  -0.144  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.901  -0.222  -0.101  0.00  0.00           C+0
HETATM   30  H   UNK     0       5.221  -3.040   1.254  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.506  -3.046   2.946  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.592  -3.724   1.591  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.615  -2.337  -0.207  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.730  -1.239   0.361  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.893   1.760  -0.748  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.659  -1.110   0.343  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.862   1.789  -0.727  0.00  0.00           H+0
HETATM   38  H   UNK     0      -7.311   1.695  -0.651  0.00  0.00           H+0
HETATM   39  H   UNK     0      -9.351   0.486  -0.157  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.842  -3.301   1.246  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.719  -2.166   0.779  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.367   2.911  -1.294  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.357   4.002  -1.753  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.856   1.774  -0.947  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.838  -1.030   0.170  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   29   33                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   35                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   39                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15   40                                                       
CONECT   17   15   10   41                                                  
CONECT   18    7   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22    5                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   43                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26   44                                                       
CONECT   28   26   29   45                                                  
CONECT   29   28    3   22                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
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
    4.3087   -2.8938    1.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749   -1.6868    1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -1.4531    0.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8789   -1.3828    0.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -0.3064   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -0.3380    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    0.7708   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    0.8314   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -0.1949    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918   -0.1754    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    0.8970   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7057    0.8507   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3923   -0.2618    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7873   -0.3012    0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405   -1.3380    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3173   -2.4673    0.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638   -1.2913    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    1.8534   -0.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984    1.9431   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    3.0253   -1.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.8568   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.9167   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    2.0281   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640    2.0291   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    3.1878   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    0.9253   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.9555   -0.6227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778   -0.1826   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006   -0.2216   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2209   -3.0402    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -3.0461    2.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -3.7245    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   -2.3365   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.2389    0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    1.7602   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585   -1.1101    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    1.7887   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3108    1.6954   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3515    0.4859   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423   -3.3007    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -2.1659    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    2.9110   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    4.0016   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    1.7743   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.0303    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  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
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29  3  1  0
 21  5  2  0
 29 22  1  0
 17 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  6
  6 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 23 42  1  0
 25 43  1  0
 27 44  1  0
 28 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₁₆O₈

Average Mass

396.3510 Da

Monoisotopic Mass

396.08452 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1OC2=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/C21H16O8/c1-27-21-13-9-17(25)16(24)8-12(13)19-18(29-21)7-11(28-20(19)26)4-2-10-3-5-14(22)15(23)6-10/h2-9,21-25H,1H3/b4-2+

InChI Key

ZWAYHEUXGNTJFZ-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
Hymenochaete xerantica	LOTUS Database	35616633
Inonotus	NPAtlas	16908141

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.06	ALOGPS
logP	3.12	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.45 m³·mol⁻¹	ChemAxon
Polarizability	40.73 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

NPA017207

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23279005

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44419311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee IK, Jung JY, Seok SJ, Kim WG, Yun BS: Free radical scavengers from the medicinal mushroom Inonotus xeranticus and their proposed biogenesis. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5621-4. doi: 10.1016/j.bmcl.2006.08.016. [PubMed:16908141 ]

Showing NP-Card for Inoscavin D (NP0006510)

MOL for NP0006510 (Inoscavin D)

3D MOL for NP0006510 (Inoscavin D)

3D SDF for NP0006510 (Inoscavin D)

3D-SDF for NP0006510 (Inoscavin D)

PDB for NP0006510 (Inoscavin D)

3D PDB for NP0006510 (Inoscavin D)

SMILES for NP0006510 (Inoscavin D)

INCHI for NP0006510 (Inoscavin D)

Structure for NP0006510 (Inoscavin D)

3D Structure for NP0006510 (Inoscavin D)