NP-MRD: Showing NP-Card for ehretiquinone (NP0041493)

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Record Information

Version

2.0

Created at

2021-06-20 23:23:46 UTC

Updated at

2021-06-30 00:16:02 UTC

NP-MRD ID

NP0041493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ehretiquinone

Provided By

JEOL Database JEOL Logo

Description

Ehretiquinone belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. ehretiquinone is found in Ehretia longiflora. ehretiquinone was first documented in 2012 (Chien, Y.-C., et al.). Based on a literature review a small amount of articles have been published on Ehretiquinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101233D          

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     RDKit          3D

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  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(O[C@@]34C(=O)C([H])=C([H])C(=O)[C@@]3(\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])C4([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-11,17,23H,1,12H2,2-3H3/b9-8+/t17-,21-,22+/m1/s1

> <INCHI_KEY>
OPQSUOOZICECMR-XXGLGJQRSA-N

> <FORMULA>
C22H20O4

> <MOLECULAR_WEIGHT>
348.398

> <EXACT_MASS>
348.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.069000323526645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S)-6-hydroxy-16-methyl-10-[(1E)-3-methylbuta-1,3-dien-1-yl]-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.257279127333334

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.787222615412702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912712757708279

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
101.87929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10S)-6-hydroxy-16-methyl-10-[(1E)-3-methylbuta-1,3-dien-1-yl]-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -2.9743   -2.2023    4.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -1.2576    3.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -0.0488    3.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -1.4085    2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.5383    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -0.6156    0.8269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4788    0.4974    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.6878    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    0.1380    2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.1316    2.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -2.2500    1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -3.3684    2.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.9349    0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6712   -3.1139    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -2.7116   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -3.8230   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -1.4307   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.3076   -0.5457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0796   -0.2032   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    0.6486   -2.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    0.6921   -3.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.5105   -4.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -0.1025   -3.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.9529   -2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.0032   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.8446   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -3.0875    4.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -2.1191    5.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567   -0.0721    4.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    0.8700    4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    0.0050    3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -2.3176    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    0.3723    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.9668    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -1.4021    3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -3.8771   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -3.5978    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -4.5678   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -4.3153   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -3.4607   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -1.1608   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6345   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.2667   -2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    2.0279   -4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -0.0593   -4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.5751   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
  6  7  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 23 21  1  0
 11 12  2  0
 25 26  1  0
  7  8  2  0
 19 18  1  0
 21 22  1  0
 18  6  1  0
 18 17  1  0
 13 26  1  6
 17 15  2  0
 13  6  1  0
 15 14  1  0
 25 24  1  0
 15 16  1  0
 13 14  1  0
 24 23  2  0
  6  5  1  1
 25 19  2  0
  4  2  1  0
 21 20  2  0
  2  3  1  0
 20 19  1  0
  2  1  2  0
  4  5  2  0
 23 45  1  0
 20 43  1  0
 24 46  1  0
 18 42  1  1
  9 34  1  0
 10 35  1  0
 22 44  1  0
 17 41  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
  5 33  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  1 27  1  0
  1 28  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      -2.974  -2.202   4.906  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.836  -1.258   3.961  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.734  -0.049   3.955  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.811  -1.409   2.934  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.563  -0.538   1.940  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.495  -0.616   0.827  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.479   0.497   1.239  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.279   1.688   0.997  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.653   0.138   2.077  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.947  -1.132   2.371  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.158  -2.250   1.796  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.278  -3.368   2.291  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.273  -1.935   0.594  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.671  -3.114   0.243  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.881  -2.712  -0.586  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.807  -3.823  -0.985  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.096  -1.431  -0.945  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.151  -0.308  -0.546  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.080  -0.203  -1.607  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.227   0.649  -2.712  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.771   0.692  -3.682  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.670   1.510  -4.768  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.906  -0.103  -3.576  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.052  -0.953  -2.481  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.061  -1.003  -1.501  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.290  -1.845  -0.451  0.00  0.00           O+0
HETATM   27  H   UNK     0      -2.346  -3.087   4.940  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.729  -2.119   5.683  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.457  -0.072   4.778  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.148   0.870   4.066  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.306   0.005   3.023  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.222  -2.318   3.025  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.163   0.372   1.888  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.232   0.967   2.468  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.769  -1.402   3.023  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.111  -3.877  -0.313  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.042  -3.598   1.154  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.271  -4.568  -1.582  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.212  -4.315  -0.095  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.651  -3.461  -1.580  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.955  -1.161  -1.553  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.712   0.635  -0.492  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.115   1.267  -2.801  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.149   2.028  -4.692  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.674  -0.059  -4.342  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.938  -1.575  -2.393  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   29   30   31                                             
CONECT    4    2    5   32                                                  
CONECT    5    6    4   33                                                  
CONECT    6    7   18   13    5                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   34                                                  
CONECT   10    9   11   35                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   11   26    6   14                                             
CONECT   14   15   13   36   37                                             
CONECT   15   17   14   16                                                  
CONECT   16   15   38   39   40                                             
CONECT   17   18   15   41                                                  
CONECT   18   19    6   17   42                                             
CONECT   19   18   25   20                                                  
CONECT   20   21   19   43                                                  
CONECT   21   23   22   20                                                  
CONECT   22   21   44                                                       
CONECT   23   21   24   45                                                  
CONECT   24   25   23   46                                                  
CONECT   25   26   24   19                                                  
CONECT   26   25   13                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
   -2.9743   -2.2023    4.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -1.2576    3.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -0.0488    3.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -1.4085    2.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.5383    1.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -0.6156    0.8269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4788    0.4974    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.6878    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    0.1380    2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.1316    2.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -2.2500    1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -3.3684    2.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.9349    0.5938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6712   -3.1139    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -2.7116   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -3.8230   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0796   -0.2032   -1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7705    0.6921   -3.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.5105   -4.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -0.1025   -3.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518   -0.9529   -2.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.0032   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -1.8446   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -3.0875    4.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -2.1191    5.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567   -0.0721    4.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476    0.8700    4.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    0.0050    3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -2.3176    3.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629    0.3723    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.9668    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -1.4021    3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -3.8771   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420   -3.5978    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -4.5678   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -4.3153   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -3.4607   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -1.1608   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6345   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.2667   -2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    2.0279   -4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -0.0593   -4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -1.5751   -2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
  6  7  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 23 21  1  0
 11 12  2  0
 25 26  1  0
  7  8  2  0
 19 18  1  0
 21 22  1  0
 18  6  1  0
 18 17  1  0
 13 26  1  6
 17 15  2  0
 13  6  1  0
 15 14  1  0
 25 24  1  0
 15 16  1  0
 13 14  1  0
 24 23  2  0
  6  5  1  1
 25 19  2  0
  4  2  1  0
 21 20  2  0
  2  3  1  0
 20 19  1  0
  2  1  2  0
  4  5  2  0
 23 45  1  0
 20 43  1  0
 24 46  1  0
 18 42  1  1
  9 34  1  0
 10 35  1  0
 22 44  1  0
 17 41  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
  5 33  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₄

Average Mass

348.3980 Da

Monoisotopic Mass

348.13616 Da

IUPAC Name

(1R,9R,10S)-6-hydroxy-16-methyl-10-[(1E)-3-methylbuta-1,3-dien-1-yl]-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione

Traditional Name

(1R,9R,10S)-6-hydroxy-16-methyl-10-[(1E)-3-methylbuta-1,3-dien-1-yl]-2-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(O[C@@]34C(=O)C([H])=C([H])C(=O)[C@@]3(\C([H])=C(/[H])C(=C([H])[H])C([H])([H])[H])[C@]2([H])C([H])=C(C([H])([H])[H])C4([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C22H20O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-11,17,23H,1,12H2,2-3H3/b9-8+/t17-,21-,22+/m1/s1

InChI Key

OPQSUOOZICECMR-XXGLGJQRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ehretia longiflora	JEOL database	Chien, Y.-C., et al, Phytochem. 80, 50 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Alkyl aryl ether
Benzenoid
Ketone
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.09	ALOGPS
logP	4.26	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.88 m³·mol⁻¹	ChemAxon
Polarizability	37.07 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28645436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60201866

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chien, Y.-C., et al. (2012). Chien, Y.-C., et al, Phytochem. 80, 50 (2012). Phytochem..

Showing NP-Card for ehretiquinone (NP0041493)

MOL for NP0041493 (ehretiquinone)

3D MOL for NP0041493 (ehretiquinone)

3D SDF for NP0041493 (ehretiquinone)

3D-SDF for NP0041493 (ehretiquinone)

PDB for NP0041493 (ehretiquinone)

3D PDB for NP0041493 (ehretiquinone)

SMILES for NP0041493 (ehretiquinone)

INCHI for NP0041493 (ehretiquinone)

Structure for NP0041493 (ehretiquinone)

3D Structure for NP0041493 (ehretiquinone)