NP-MRD: Showing NP-Card for oliganthin F (NP0042461)

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Record Information

Version

2.0

Created at

2021-06-21 00:07:07 UTC

Updated at

2021-06-30 00:17:33 UTC

NP-MRD ID

NP0042461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oliganthin F

Provided By

JEOL Database JEOL Logo

Description

oliganthin F is found in Garcinia oligantha. oliganthin F was first documented in 2013 (Wu, Y.-P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102073D          

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    0.3679   -0.3655    3.2697 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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M  END


  Mrv1652306212102073D          

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 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C(=C1O2)[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O8/c1-25-13-6-14(26-2)17-18(24)16-10(22)4-3-5-12(16)27-19(17)15(13)9(7-20)11(23)8-21/h3-6,9,11,20-23H,7-8H2,1-2H3/t9-,11+/m0/s1

> <INCHI_KEY>
OYAFTBOJOHDCMA-GXSJLCMTSA-N

> <FORMULA>
C19H20O8

> <MOLECULAR_WEIGHT>
376.361

> <EXACT_MASS>
376.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80418235094718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-1,3-dimethoxy-4-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.8515597996666667

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.803251269722875

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.383635023325652

> <JCHEM_PKA_STRONGEST_BASIC>
-2.735422927820286

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
95.55850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-1,3-dimethoxy-4-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.1942   -0.6667    4.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.3655    3.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -0.8248    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.7578    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -2.2016    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -3.1559    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -2.5457    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -1.7560   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -2.2313   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -3.0000   -2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -1.7370   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -2.1543   -4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -3.0479   -4.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -1.6605   -5.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.7445   -4.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -0.3264   -3.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -0.8249   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.3593   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.8284   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -0.3339    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.6978    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    1.9963    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    3.0721    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    0.1167    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.1517    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -1.0185    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -1.4016    1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.7359    4.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.3256    4.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.1266    5.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -2.1763    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -2.0509    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -1.8308   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -3.3369    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -3.3002   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.9892   -6.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.3563   -5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.3897   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.0304    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.8874   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    2.3042    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    2.7138    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.2410   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.6618    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.8935    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.6796    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -2.1277    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
  5  4  1  0
 14 12  2  0
 12 11  1  0
 19 18  1  0
  9 10  2  0
  4  3  2  0
 12 13  1  0
  5  6  1  0
  3 20  1  0
  3  2  1  0
 20 19  2  0
  2  1  1  0
 17 18  1  0
 20 21  1  0
 19  8  1  0
 21 22  1  0
 11 17  2  0
 22 23  1  0
 11  9  1  0
 21 24  1  0
 17 16  1  0
 24 25  1  0
  8  5  2  0
 24 26  1  0
 16 15  2  0
 26 27  1  0
  9  8  1  0
  6  7  1  0
  4 31  1  0
 16 38  1  0
 15 37  1  0
 14 36  1  0
 13 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
  7 32  1  0
  7 33  1  0
  7 34  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       1.194  -0.667   4.389  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.368  -0.366   3.270  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.763  -0.825   2.041  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.785  -1.758   1.856  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.119  -2.202   0.574  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.097  -3.156   0.487  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.381  -2.546   0.340  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.401  -1.756  -0.539  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.687  -2.231  -1.910  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.601  -3.000  -2.188  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.829  -1.737  -2.992  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.995  -2.154  -4.317  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.958  -3.048  -4.702  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.163  -1.661  -5.318  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.839  -0.745  -4.997  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.004  -0.326  -3.675  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.168  -0.825  -2.672  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.397  -0.359  -1.406  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.367  -0.828  -0.361  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.043  -0.334   0.927  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.073   0.698   1.139  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.833   1.996   0.337  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.615   3.072   0.855  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.484   0.117   0.884  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.477   1.152   1.040  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.843  -1.018   1.852  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.199  -1.402   1.598  0.00  0.00           O+0
HETATM   28  H   UNK     0       1.162  -1.736   4.621  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.222  -0.326   4.228  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.795  -0.127   5.253  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.335  -2.176   2.693  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.679  -2.051   1.271  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.404  -1.831  -0.490  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.106  -3.337   0.128  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.468  -3.300  -3.898  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.297  -1.989  -6.346  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.489  -0.356  -5.777  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.785   0.390  -3.429  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.076   1.030   2.186  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.088   1.887  -0.721  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.217   2.304   0.400  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.525   2.714   0.954  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.592  -0.241  -0.146  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.326   0.662   1.093  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.203  -1.894   1.712  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.788  -0.680   2.892  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.403  -2.128   2.214  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    4   20    2                                                  
CONECT    4    5    3   31                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   32   33   34                                             
CONECT    8   19    5    9                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11   12   17    9                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   35                                                       
CONECT   14   15   12   36                                                  
CONECT   15   14   16   37                                                  
CONECT   16   17   15   38                                                  
CONECT   17   18   11   16                                                  
CONECT   18   19   17                                                       
CONECT   19   18   20    8                                                  
CONECT   20    3   19   21                                                  
CONECT   21   20   22   24   39                                             
CONECT   22   21   23   40   41                                             
CONECT   23   22   42                                                       
CONECT   24   21   25   26   43                                             
CONECT   25   24   44                                                       
CONECT   26   24   27   45   46                                             
CONECT   27   26   47                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   26                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    1.1942   -0.6667    4.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.3655    3.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -0.8248    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.7578    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -2.2016    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -3.1559    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -2.5457    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -1.7560   -0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -2.2313   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -3.0000   -2.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -1.7370   -2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -2.1543   -4.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -3.0479   -4.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -1.6605   -5.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -0.7445   -4.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -0.3264   -3.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -0.8249   -2.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -0.3593   -1.4055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -0.8284   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -0.3339    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.6978    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    1.9963    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    3.0721    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    0.1167    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.1517    1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -1.0185    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -1.4016    1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -1.7359    4.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224   -0.3256    4.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -0.1266    5.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -2.1763    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -2.0509    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -1.8308   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -3.3369    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -3.3002   -3.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.9892   -6.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.3563   -5.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.3897   -3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.0304    2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.8874   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    2.3042    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253    2.7138    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.2410   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.6618    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.8935    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -0.6796    2.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -2.1277    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
  5  4  1  0
 14 12  2  0
 12 11  1  0
 19 18  1  0
  9 10  2  0
  4  3  2  0
 12 13  1  0
  5  6  1  0
  3 20  1  0
  3  2  1  0
 20 19  2  0
  2  1  1  0
 17 18  1  0
 20 21  1  0
 19  8  1  0
 21 22  1  0
 11 17  2  0
 22 23  1  0
 11  9  1  0
 21 24  1  0
 17 16  1  0
 24 25  1  0
  8  5  2  0
 24 26  1  0
 16 15  2  0
 26 27  1  0
  9  8  1  0
  6  7  1  0
  4 31  1  0
 16 38  1  0
 15 37  1  0
 14 36  1  0
 13 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₈

Average Mass

376.3610 Da

Monoisotopic Mass

376.11582 Da

IUPAC Name

8-hydroxy-1,3-dimethoxy-4-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-9H-xanthen-9-one

Traditional Name

8-hydroxy-1,3-dimethoxy-4-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C(=C1O2)[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C19H20O8/c1-25-13-6-14(26-2)17-18(24)16-10(22)4-3-5-12(16)27-19(17)15(13)9(7-20)11(23)8-21/h3-6,9,11,20-23H,7-8H2,1-2H3/t9-,11+/m0/s1

InChI Key

OYAFTBOJOHDCMA-GXSJLCMTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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 oligantha	JEOL database	Wu, Y.-P., et al, Phytochem. Lett. 6, 629 (2013)

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	0.89	ALOGPS
logP	0.85	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	-2.7	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	6	ChemAxon
Refractivity	95.56 m³·mol⁻¹	ChemAxon
Polarizability	37.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Wu, Y.-P., et al. (2013). Wu, Y.-P., et al, Phytochem. Lett. 6, 629 (2013). Phytochem..

Showing NP-Card for oliganthin F (NP0042461)

MOL for NP0042461 (oliganthin F)

3D MOL for NP0042461 (oliganthin F)

3D SDF for NP0042461 (oliganthin F)

3D-SDF for NP0042461 (oliganthin F)

PDB for NP0042461 (oliganthin F)

3D PDB for NP0042461 (oliganthin F)

SMILES for NP0042461 (oliganthin F)

INCHI for NP0042461 (oliganthin F)

Structure for NP0042461 (oliganthin F)

3D Structure for NP0042461 (oliganthin F)