NP-MRD: Showing NP-Card for nigrolineaxanthone G (NP0030953)

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Record Information

Version

1.0

Created at

2021-06-19 22:10:13 UTC

Updated at

2021-06-29 23:59:15 UTC

NP-MRD ID

NP0030953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nigrolineaxanthone G

Provided By

JEOL Database JEOL Logo

Description

5,12-Dihydroxy-2,2,10,10-tetramethyl-3,4,6,10-tetrahydro-2H-1,11,13-trioxapentacen-6-one belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. nigrolineaxanthone G is found in Garcinia nigrolineata. It was first documented in 2003 (Rukachaisirikul, V., et al.). Based on a literature review very few articles have been published on 5,12-dihydroxy-2,2,10,10-tetramethyl-3,4,6,10-tetrahydro-2H-1,11,13-trioxapentacen-6-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100103D          

 51 55  0  0  0  0            999 V2000
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   -0.1030   -5.1953   -4.9413 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100103D          

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    2.4332    2.1424    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    3.6124    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    4.4390    4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    3.5249    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    3.1294    5.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.3650    5.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    3.1813    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.9557    3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  6  2  0  0  0  0
  8  9  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 11  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  2  1  0  0  0  0
  2 23  1  0  0  0  0
 11 17  2  0  0  0  0
 20 21  1  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  2  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
 20 22  1  0  0  0  0
  9 10  2  0  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 14 29  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 16  2  0  0  0  0
 25 26  1  0  0  0  0
  6  7  1  0  0  0  0
 25 27  1  0  0  0  0
  7 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 40  1  0  0  0  0
  5 37  1  0  0  0  0
  4 36  1  0  0  0  0
 21 41  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC3=C(C(=O)C2=C([H])C2=C1OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C(O[H])=C1C(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5,7,9-10,24,26H,6,8H2,1-4H3

> <INCHI_KEY>
ITBVNXOQWXMFFG-UHFFFAOYSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.22787542722117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,12-dihydroxy-2,2,10,10-tetramethyl-3,4,6,10-tetrahydro-2H-1,11,13-trioxapentacen-6-one

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.927070577666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.832822016391916

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.183600264581106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.748176705466086

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
108.60229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,12-dihydroxy-2,2,10,10-tetramethyl-3,4-dihydro-1,11,13-trioxapentacen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -0.1047   -6.7062   -4.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -5.1953   -4.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -4.8775   -6.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -4.7413   -5.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.8366   -4.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -3.2633   -3.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -2.3114   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.7695   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.7698   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -0.3770   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.2478    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.7060    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.2077    1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.1806    2.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    0.7080    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -0.2503    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -0.7292    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.6641   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -2.1620   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.1114   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -3.5152   -1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -3.6632   -3.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.5858   -3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    1.1128    3.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    2.2668    4.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    2.1747    5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    3.5358    3.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    2.2565    4.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    2.2020    3.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -7.2705   -5.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -6.9501   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -7.0656   -4.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -3.7960   -6.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -5.2054   -5.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -5.3593   -7.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.1833   -6.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -3.5288   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.9867   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    0.7790    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.6173    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -4.1723   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    3.0240    6.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.2504    6.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    2.1424    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    3.6124    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    4.4390    4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    3.5249    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    3.1294    5.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.3650    5.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    3.1813    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.9557    3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  6  2  0
  8  9  1  0
 19 18  1  0
 18 17  1  0
 11  9  1  0
  7  8  2  0
  8 19  1  0
 22 23  1  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2 23  1  0
 11 17  2  0
 20 21  1  0
 17 16  1  0
  2  1  1  0
 19 20  2  0
  2  3  1  0
 14 15  1  0
 12 11  1  0
 20 22  1  0
  9 10  2  0
 12 14  2  0
 12 13  1  0
 14 29  1  0
 15 24  1  0
 24 25  1  0
 25 28  1  0
 28 29  1  0
 15 16  2  0
 25 26  1  0
  6  7  1  0
 25 27  1  0
  7 38  1  0
 13 39  1  0
 16 40  1  0
  5 37  1  0
  4 36  1  0
 21 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.105  -6.706  -4.681  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.103  -5.195  -4.941  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.807  -4.878  -6.133  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.511  -4.741  -5.254  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.173  -3.837  -4.528  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.496  -3.263  -3.378  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.134  -2.311  -2.575  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.464  -1.770  -1.470  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.121  -0.770  -0.619  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.262  -0.377  -0.842  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.360  -0.248   0.523  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.900   0.706   1.397  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.166   1.208   1.227  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.151   1.181   2.483  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.155   0.708   2.657  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.687  -0.250   1.790  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.070  -0.729   0.722  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.534  -1.664  -0.082  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.168  -2.162  -1.151  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.459  -3.111  -1.958  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.737  -3.515  -1.666  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.196  -3.663  -3.067  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.515  -4.586  -3.786  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.991   1.113   3.662  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.591   2.267   4.423  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.350   2.175   5.755  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.049   3.536   3.688  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.916   2.256   4.712  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.724   2.202   3.424  0.00  0.00           C+0
HETATM   30  H   UNK     0      -0.492  -7.271  -5.536  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.716  -6.950  -3.803  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.907  -7.066  -4.460  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.858  -3.796  -6.309  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.835  -5.205  -5.938  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.462  -5.359  -7.054  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.999  -5.183  -6.119  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.183  -3.529  -4.774  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.147  -1.987  -2.802  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.561   0.779   0.434  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.698  -0.617   1.947  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.968  -4.172  -2.350  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.126   3.024   6.408  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.095   1.250   6.286  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.433   2.142   5.586  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.612   3.612   2.687  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.786   4.439   4.249  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.135   3.525   3.540  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.215   3.129   5.304  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.162   1.365   5.306  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.724   3.181   2.932  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.762   1.956   3.675  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4   23    1    3                                             
CONECT    3    2   33   34   35                                             
CONECT    4    5    2   36                                                  
CONECT    5    6    4   37                                                  
CONECT    6   22    5    7                                                  
CONECT    7    8    6   38                                                  
CONECT    8    9    7   19                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   17   12                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   39                                                       
CONECT   14   15   12   29                                                  
CONECT   15   14   24   16                                                  
CONECT   16   17   15   40                                                  
CONECT   17   18   11   16                                                  
CONECT   18   19   17                                                       
CONECT   19   18    8   20                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   41                                                       
CONECT   22    6   23   20                                                  
CONECT   23   22    2                                                       
CONECT   24   15   25                                                       
CONECT   25   24   28   26   27                                             
CONECT   26   25   42   43   44                                             
CONECT   27   25   45   46   47                                             
CONECT   28   25   29   48   49                                             
CONECT   29   14   28   50   51                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   21                                                            
CONECT   42   26                                                            
CONECT   43   26                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

RDKit          3D

51 55  0  0  0  0  0  0  0  0999 V2000
   -0.1047   -6.7062   -4.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -5.1953   -4.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -4.8775   -6.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -4.7413   -5.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -3.8366   -4.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -3.2633   -3.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -2.3114   -2.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -1.7695   -1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.7698   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -0.3770   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.2478    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.7060    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658    1.2077    1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.1806    2.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    0.7080    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -0.2503    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -0.7292    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344   -1.6641   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -2.1620   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.1114   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -3.5152   -1.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -3.6632   -3.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149   -4.5858   -3.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    1.1128    3.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    2.2668    4.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    2.1747    5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    3.5358    3.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    2.2565    4.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    2.2020    3.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -7.2705   -5.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -6.9501   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -7.0656   -4.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -3.7960   -6.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352   -5.2054   -5.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -5.3593   -7.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.1833   -6.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831   -3.5288   -4.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.9867   -2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    0.7790    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.6173    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685   -4.1723   -2.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    3.0240    6.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.2504    6.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    2.1424    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    3.6124    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    4.4390    4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    3.5249    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2152    3.1294    5.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.3650    5.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    3.1813    2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619    1.9557    3.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  6  2  0
  8  9  1  0
 19 18  1  0
 18 17  1  0
 11  9  1  0
  7  8  2  0
  8 19  1  0
 22 23  1  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2 23  1  0
 11 17  2  0
 20 21  1  0
 17 16  1  0
  2  1  1  0
 19 20  2  0
  2  3  1  0
 14 15  1  0
 12 11  1  0
 20 22  1  0
  9 10  2  0
 12 14  2  0
 12 13  1  0
 14 29  1  0
 15 24  1  0
 24 25  1  0
 25 28  1  0
 28 29  1  0
 15 16  2  0
 25 26  1  0
  6  7  1  0
 25 27  1  0
  7 38  1  0
 13 39  1  0
 16 40  1  0
  5 37  1  0
  4 36  1  0
 21 41  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₆

Average Mass

394.4230 Da

Monoisotopic Mass

394.14164 Da

IUPAC Name

5,12-dihydroxy-2,2,10,10-tetramethyl-3,4,6,10-tetrahydro-2H-1,11,13-trioxapentacen-6-one

Traditional Name

5,12-dihydroxy-2,2,10,10-tetramethyl-3,4-dihydro-1,11,13-trioxapentacen-6-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2OC3=C(C(=O)C2=C([H])C2=C1OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C(O[H])=C1C(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H])=C3[H]

InChI Identifier

InChI=1S/C23H22O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5,7,9-10,24,26H,6,8H2,1-4H3

InChI Key

ITBVNXOQWXMFFG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Garcinia nigrolineata	JEOL database	Rukachaisirikul, V., et al, Phytochemistry 64, 1149 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.36	ALOGPS
logP	4.93	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	108.6 m³·mol⁻¹	ChemAxon
Polarizability	43.23 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036182

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101262523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rukachaisirikul, V., et al. (2003). Rukachaisirikul, V., et al, Phytochemistry 64, 1149 (2003) . Phytochem..

Showing NP-Card for nigrolineaxanthone G (NP0030953)

MOL for NP0030953 (nigrolineaxanthone G)

3D MOL for NP0030953 (nigrolineaxanthone G)

3D SDF for NP0030953 (nigrolineaxanthone G)

3D-SDF for NP0030953 (nigrolineaxanthone G)

PDB for NP0030953 (nigrolineaxanthone G)

3D PDB for NP0030953 (nigrolineaxanthone G)

SMILES for NP0030953 (nigrolineaxanthone G)

INCHI for NP0030953 (nigrolineaxanthone G)

Structure for NP0030953 (nigrolineaxanthone G)

3D Structure for NP0030953 (nigrolineaxanthone G)