NP-MRD: Showing NP-Card for bracteaxanthone IV (NP0041326)

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Record Information

Version

2.0

Created at

2021-06-20 23:15:55 UTC

Updated at

2021-06-30 00:15:46 UTC

NP-MRD ID

NP0041326

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bracteaxanthone IV

Provided By

JEOL Database JEOL Logo

Description

bracteaxanthone IV is found in Garcinia bracteata. bracteaxanthone IV was first documented in 2012 (Niu, S.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101153D          

 44 47  0  0  0  0            999 V2000
    0.4458   -0.0671    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.0342    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.0255    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.1619   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -0.2006   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1087   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.0155   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.1115   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2387    0.4085    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    0.4426    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    4.0703    0.1115   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.0781   -3.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101153D          

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M  END
> <DATABASE_ID>
NP0041326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2OC3=C(OC([H])([H])[H])C4=C(C([H])=C3C(=O)C2=C(O[H])C([H])=C1[H])C([H])([H])[C@@]([H])(O4)C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-19(2,23)12-7-8-6-9-14(22)13-10(20)4-5-11(21)17(13)26-16(9)18(24-3)15(8)25-12/h4-6,12,20-21,23H,7H2,1-3H3/t12-/m1/s1

> <INCHI_KEY>
PNFCLDASALZYSU-GFCCVEGCSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95075425891836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6,9-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2H,3H,5H-furo[3,2-b]xanthen-5-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.7938723030000006

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.260176037297356

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.296501778941376

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106456923932444

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
92.03360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6,9-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2H,3H-furo[3,2-b]xanthen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.4458   -0.0671    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.0342    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.0255    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.1619   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -0.2006   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1087   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.0155   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.1115   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.0781   -3.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    0.2487   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487    0.3474   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    0.3236   -3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    0.4764   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129    0.5072   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.4085    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    0.4426    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    0.2787   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.1879    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.0594   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.2724   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -0.6965   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -0.1286   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -0.5492    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.5721   -2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.3043   -0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -0.2443    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.0317    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.7731    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.0141    3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.1234   -3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    0.2305   -4.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587    0.5528   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    0.6077    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    0.3660    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    0.7148   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.0128   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -1.7944   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -1.6387    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -0.1642    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.1341    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -0.1909   -3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -0.1693   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -1.6631   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    1.5742   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  8 10  1  0
 15 16  1  0
 11 13  1  0
 11 12  1  0
 17 18  1  0
  8  9  2  0
 13 14  2  0
  3  2  1  0
  2  1  1  0
  5  4  2  0
 14 15  1  0
 15 17  2  0
 19 18  1  0
 17 10  1  0
  7 19  1  0
  4 26  1  0
 26 21  1  0
 21 20  1  0
 20  5  1  0
  7  8  1  0
 21 22  1  0
 19  3  2  0
 22 23  1  0
  3  4  1  0
 22 24  1  0
 10 11  2  0
 22 25  1  0
 13 32  1  0
 14 33  1  0
  6 30  1  0
 16 34  1  0
 12 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 21 37  1  0
 20 35  1  0
 20 36  1  0
 23 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.446  -0.067   2.441  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.639   0.034   1.677  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.536  -0.026   0.314  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.376  -0.162  -0.441  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.408  -0.201  -1.832  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.597  -0.109  -2.531  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.776   0.016  -1.792  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.070   0.112  -2.481  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.160   0.078  -3.704  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.270   0.249  -1.650  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.549   0.347  -2.212  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.770   0.324  -3.562  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.668   0.476  -1.393  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.513   0.507  -0.007  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.239   0.409   0.544  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.127   0.443   1.906  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.110   0.279  -0.269  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.899   0.188   0.369  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.754   0.059  -0.389  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.973  -0.272  -2.367  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.708  -0.697  -1.088  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.141  -0.129  -0.956  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.781  -0.549   0.372  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.028  -0.572  -2.122  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.096   1.304  -0.973  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.907  -0.244   0.044  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.047  -1.032   2.283  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.226   0.773   2.240  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.726  -0.014   3.498  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.615  -0.123  -3.618  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.899   0.231  -4.011  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.659   0.553  -1.834  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.380   0.608   0.640  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.177   0.366   2.119  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.279   0.715  -2.728  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.090  -1.013  -3.164  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.744  -1.794  -1.028  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.846  -1.639   0.459  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.216  -0.164   1.228  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.792  -0.134   0.465  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.652  -0.191  -3.077  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.042  -0.169  -2.014  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.095  -1.663  -2.183  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.460   1.574  -0.284  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    2   19    4                                                  
CONECT    4    5   26    3                                                  
CONECT    5    6    4   20                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6   19    8                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10    8   17   11                                                  
CONECT   11   13   12   10                                                  
CONECT   12   11   31                                                       
CONECT   13   11   14   32                                                  
CONECT   14   13   15   33                                                  
CONECT   15   16   14   17                                                  
CONECT   16   15   34                                                       
CONECT   17   18   15   10                                                  
CONECT   18   17   19                                                       
CONECT   19   18    7    3                                                  
CONECT   20   21    5   35   36                                             
CONECT   21   26   20   22   37                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22   38   39   40                                             
CONECT   24   22   41   42   43                                             
CONECT   25   22   44                                                       
CONECT   26    4   21                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    6                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   16                                                            
CONECT   35   20                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   23                                                            
CONECT   39   23                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    0.4458   -0.0671    2.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    0.0342    1.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.0255    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -0.1619   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -0.2006   -1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1087   -2.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.0155   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.1115   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600    0.0781   -3.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    0.2487   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487    0.3474   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704    0.3236   -3.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682    0.4764   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5129    0.5072   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2387    0.4085    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265    0.4426    1.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    0.2787   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    0.1879    0.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    0.0594   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.2724   -2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -0.6965   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -0.1286   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   -0.5492    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -0.5721   -2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.3043   -0.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -0.2443    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -1.0317    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.7731    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255   -0.0141    3.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147   -0.1234   -3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    0.2305   -4.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587    0.5528   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    0.6077    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    0.3660    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    0.7148   -2.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.0128   -3.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -1.7944   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459   -1.6387    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -0.1642    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.1341    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525   -0.1909   -3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0420   -0.1693   -2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -1.6631   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    1.5742   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  8 10  1  0
 15 16  1  0
 11 13  1  0
 11 12  1  0
 17 18  1  0
  8  9  2  0
 13 14  2  0
  3  2  1  0
  2  1  1  0
  5  4  2  0
 14 15  1  0
 15 17  2  0
 19 18  1  0
 17 10  1  0
  7 19  1  0
  4 26  1  0
 26 21  1  0
 21 20  1  0
 20  5  1  0
  7  8  1  0
 21 22  1  0
 19  3  2  0
 22 23  1  0
  3  4  1  0
 22 24  1  0
 10 11  2  0
 22 25  1  0
 13 32  1  0
 14 33  1  0
  6 30  1  0
 16 34  1  0
 12 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 21 37  1  0
 20 35  1  0
 20 36  1  0
 23 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₇

Average Mass

358.3460 Da

Monoisotopic Mass

358.10525 Da

IUPAC Name

(2R)-6,9-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2H,3H,5H-furo[3,2-b]xanthen-5-one

Traditional Name

(2R)-6,9-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2H,3H-furo[3,2-b]xanthen-5-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2OC3=C(OC([H])([H])[H])C4=C(C([H])=C3C(=O)C2=C(O[H])C([H])=C1[H])C([H])([H])[C@@]([H])(O4)C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H18O7/c1-19(2,23)12-7-8-6-9-14(22)13-10(20)4-5-11(21)17(13)26-16(9)18(24-3)15(8)25-12/h4-6,12,20-21,23H,7H2,1-3H3/t12-/m1/s1

InChI Key

PNFCLDASALZYSU-GFCCVEGCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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 bracteata (nom. inval.)	JEOL database	Niu, S.-L., et al, Phytochem. 77, 280 (2012)

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	2.74	ALOGPS
logP	2.79	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.03 m³·mol⁻¹	ChemAxon
Polarizability	36.95 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

Not Available

References

General References

Niu, S.-L., et al. (2012). Niu, S.-L., et al, Phytochem. 77, 280 (2012). Phytochem..

Showing NP-Card for bracteaxanthone IV (NP0041326)

MOL for NP0041326 (bracteaxanthone IV)

3D MOL for NP0041326 (bracteaxanthone IV)

3D SDF for NP0041326 (bracteaxanthone IV)

3D-SDF for NP0041326 (bracteaxanthone IV)

PDB for NP0041326 (bracteaxanthone IV)

3D PDB for NP0041326 (bracteaxanthone IV)

SMILES for NP0041326 (bracteaxanthone IV)

INCHI for NP0041326 (bracteaxanthone IV)

Structure for NP0041326 (bracteaxanthone IV)

3D Structure for NP0041326 (bracteaxanthone IV)