NP-MRD: Showing NP-Card for bangangxanthone A (NP0031404)

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Record Information

Version

1.0

Created at

2021-06-19 22:29:35 UTC

Updated at

2021-06-29 23:59:57 UTC

NP-MRD ID

NP0031404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bangangxanthone A

Provided By

JEOL Database JEOL Logo

Description

bangangxanthone A is found in Garcinia polyantha, Garcinia polyantha Oliv. and Garcinia smeathmannii. It was first documented in 2005 (Lannang, A. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100293D          

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M  END

     RDKit          3D

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 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 17 19  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  2  0  0  0  0
 14 16  1  0  0  0  0
 28 16  2  0  0  0  0
 26 19  2  0  0  0  0
 19 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
  9  7  1  0  0  0  0
  7 29  1  0  0  0  0
 20 22  2  0  0  0  0
  7  6  1  6  0  0  0
 28 11  1  0  0  0  0
  6  5  1  0  0  0  0
 22 23  1  0  0  0  0
  5  4  1  0  0  0  0
 13 14  2  0  0  0  0
  4  2  2  3  0  0  0
 23 24  2  0  0  0  0
  2  1  1  0  0  0  0
 24 26  1  0  0  0  0
  2  3  1  0  0  0  0
 28 27  1  0  0  0  0
  7  8  1  0  0  0  0
 13 46  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 21 48  1  0  0  0  0
 25 51  1  0  0  0  0
 15 47  1  0  0  0  0
 10 45  1  0  0  0  0
  9 44  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 36  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
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[H])C2=C1OC1=C(C(O[H])=C([H])C3=C1C([H])=C([H])[C@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-12(2)5-4-9-23(3)10-8-13-17(29-23)11-16(26)19-20(27)18-14(24)6-7-15(25)22(18)28-21(13)19/h5-8,10-11,24-26H,4,9H2,1-3H3/t23-/m0/s1

> <INCHI_KEY>
HFJSQHGZXHTCLI-QHCPKHFHSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.21729577473533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6,9,11-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.987235662333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.733780661132444

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.09023863509066

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7923737855114115

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
110.87799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6,9,11-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.7744   -0.7607   -4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -1.6011   -3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -2.8095   -4.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.3335   -3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.1967   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.9186   -2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    2.1257   -1.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4232    3.2071   -2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    1.7165   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.8976    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    2.5263    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.8939   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    3.4921   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    3.7307    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    4.3204    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    3.3712    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    3.6118    3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    4.1369    3.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    3.2057    4.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    3.3960    5.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    3.9684    6.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.9971    7.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    2.4061    6.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    2.2206    5.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    1.6378    5.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.6170    4.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    2.3942    3.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.7700    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    2.6989   -1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -1.3160   -3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -0.5030   -5.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.1813   -3.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -2.5032   -5.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -3.4624   -4.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -3.4012   -4.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.0070   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    0.1954   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -0.6015   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.2693   -3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    0.5062   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    4.0976   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    3.5406   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    2.8505   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    1.2550   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    1.5909    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    3.7709   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    4.4307    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    4.1995    5.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    3.1464    8.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    2.0921    7.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    1.5806    4.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 16 17  1  0
 20 21  1  0
 17 19  1  0
 24 25  1  0
 26 27  1  0
 14 15  1  0
 12 11  2  0
 14 16  1  0
 28 16  2  0
 26 19  2  0
 19 20  1  0
 12 13  1  0
 12 29  1  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  7 29  1  0
 20 22  2  0
  7  6  1  6
 28 11  1  0
  6  5  1  0
 22 23  1  0
  5  4  1  0
 13 14  2  0
  4  2  2  3
 23 24  2  0
  2  1  1  0
 24 26  1  0
  2  3  1  0
 28 27  1  0
  7  8  1  0
 13 46  1  0
 22 49  1  0
 23 50  1  0
 21 48  1  0
 25 51  1  0
 15 47  1  0
 10 45  1  0
  9 44  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 36  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
  8 41  1  0
  8 42  1  0
  8 43  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       1.774  -0.761  -4.155  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.541  -1.601  -3.964  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.470  -2.809  -4.861  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.449  -1.333  -3.091  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.517  -0.197  -2.106  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.439   0.919  -2.615  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.548   2.126  -1.654  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.423   3.207  -2.306  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.191   1.716  -0.349  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.619   1.898   0.845  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.303   2.526   0.897  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.317   2.894  -0.304  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.578   3.492  -0.301  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.230   3.731   0.902  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.462   4.320   0.829  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.625   3.371   2.109  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.292   3.612   3.394  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.402   4.137   3.447  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.593   3.206   4.615  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.151   3.396   5.884  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.378   3.968   6.080  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.457   2.997   7.024  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.199   2.406   6.897  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.349   2.221   5.631  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.583   1.638   5.555  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.340   2.617   4.481  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.280   2.394   3.276  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.363   2.770   2.115  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.230   2.699  -1.541  0.00  0.00           O+0
HETATM   30  H   UNK     0       2.662  -1.316  -3.834  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.893  -0.503  -5.213  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.747   0.181  -3.602  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.474  -2.503  -5.912  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.331  -3.462  -4.685  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.435  -3.401  -4.691  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.305  -2.007  -3.054  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.480   0.195  -1.885  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.895  -0.602  -1.160  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.045   1.269  -3.580  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.438   0.506  -2.814  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.486   4.098  -1.669  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.989   3.541  -3.256  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.441   2.850  -2.500  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.174   1.255  -0.400  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.115   1.591   1.757  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.051   3.771  -1.239  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.809   4.431   1.742  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.754   4.199   5.202  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.894   3.146   8.008  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.349   2.092   7.781  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.821   1.581   4.612  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    5    2   36                                                  
CONECT    5    6    4   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    9   29    6    8                                             
CONECT    8    7   41   42   43                                             
CONECT    9   10    7   44                                                  
CONECT   10   11    9   45                                                  
CONECT   11   12   10   28                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14   46                                                  
CONECT   14   15   16   13                                                  
CONECT   15   14   47                                                       
CONECT   16   17   14   28                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17                                                            
CONECT   19   17   26   20                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   48                                                       
CONECT   22   20   23   49                                                  
CONECT   23   22   24   50                                                  
CONECT   24   25   23   26                                                  
CONECT   25   24   51                                                       
CONECT   26   27   19   24                                                  
CONECT   27   26   28                                                       
CONECT   28   16   11   27                                                  
CONECT   29   12    7                                                       
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    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
    1.7744   -0.7607   -4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -1.6011   -3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703   -2.8095   -4.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.3335   -3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -0.1967   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.9186   -2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    2.1257   -1.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4232    3.2071   -2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    1.7165   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    1.8976    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    2.5263    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.8939   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    3.4921   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    3.7307    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    4.3204    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    3.3712    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    3.6118    3.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017    4.1369    3.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    3.2057    4.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    3.3960    5.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    3.9684    6.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567    2.9971    7.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    2.4061    6.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488    2.2206    5.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    1.6378    5.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    2.6170    4.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2795    2.3942    3.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.7700    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    2.6989   -1.5413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616   -1.3160   -3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -0.5030   -5.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.1813   -3.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -2.5032   -5.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -3.4624   -4.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -3.4012   -4.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -2.0070   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    0.1954   -1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -0.6015   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    1.2693   -3.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    0.5062   -2.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    4.0976   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9890    3.5406   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    2.8505   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    1.2550   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    1.5909    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    3.7709   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    4.4307    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    4.1995    5.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    3.1464    8.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    2.0921    7.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    1.5806    4.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 16 17  1  0
 20 21  1  0
 17 19  1  0
 24 25  1  0
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 14 15  1  0
 12 11  2  0
 14 16  1  0
 28 16  2  0
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 12 13  1  0
 12 29  1  0
 11 10  1  0
 10  9  2  0
  9  7  1  0
  7 29  1  0
 20 22  2  0
  7  6  1  6
 28 11  1  0
  6  5  1  0
 22 23  1  0
  5  4  1  0
 13 14  2  0
  4  2  2  3
 23 24  2  0
  2  1  1  0
 24 26  1  0
  2  3  1  0
 28 27  1  0
  7  8  1  0
 13 46  1  0
 22 49  1  0
 23 50  1  0
 21 48  1  0
 25 51  1  0
 15 47  1  0
 10 45  1  0
  9 44  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 36  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
  8 41  1  0
  8 42  1  0
  8 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₆

Average Mass

394.4230 Da

Monoisotopic Mass

394.14164 Da

IUPAC Name

(2S)-6,9,11-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one

Traditional Name

(2S)-6,9,11-trihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-1,5-dioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(O[H])C2=C1OC1=C(C(O[H])=C([H])C3=C1C([H])=C([H])[C@](O3)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2=O

InChI Identifier

InChI=1S/C23H22O6/c1-12(2)5-4-9-23(3)10-8-13-17(29-23)11-16(26)19-20(27)18-14(24)6-7-15(25)22(18)28-21(13)19/h5-8,10-11,24-26H,4,9H2,1-3H3/t23-/m0/s1

InChI Key

HFJSQHGZXHTCLI-QHCPKHFHSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia polyantha	JEOL database	Lannang, A. M., et al, Phytochemistry 66, 2351 (2005)
Garcinia polyantha Oliv.	Plant	KNApSAcK
Garcinia smeathmannii	Plant	KNApSAcK

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	4.64	ALOGPS
logP	5.99	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.88 m³·mol⁻¹	ChemAxon
Polarizability	42.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lannang, A. M., et al. (2005). Lannang, A. M., et al, Phytochemistry 66, 2351 (2005) . Phytochem..

Showing NP-Card for bangangxanthone A (NP0031404)

MOL for NP0031404 (bangangxanthone A)

3D MOL for NP0031404 (bangangxanthone A)

3D SDF for NP0031404 (bangangxanthone A)

3D-SDF for NP0031404 (bangangxanthone A)

PDB for NP0031404 (bangangxanthone A)

3D PDB for NP0031404 (bangangxanthone A)

SMILES for NP0031404 (bangangxanthone A)

INCHI for NP0031404 (bangangxanthone A)

Structure for NP0031404 (bangangxanthone A)

3D Structure for NP0031404 (bangangxanthone A)