NP-MRD: Showing NP-Card for Epoxyquinol B (NP0004443)

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Record Information

Version

2.0

Created at

2020-12-09 01:54:17 UTC

Updated at

2021-07-15 16:49:12 UTC

NP-MRD ID

NP0004443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epoxyquinol B

Provided By

NPAtlas

Description

Epoxyquinol B is found in bacterium. Epoxyquinol B was first documented in 2002 (PMID: 12458775).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118063D          

 48 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118063D          

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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  6  0  0  0
 14  2  1  0  0  0  0
 28 15  1  0  0  0  0
 28  4  1  0  0  0  0
 12  5  1  0  0  0  0
 28 20  1  0  0  0  0
 11  9  1  0  0  0  0
 25 23  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  6  0  0  0
  4 33  1  6  0  0  0
  9 34  1  1  0  0  0
 11 35  1  6  0  0  0
 12 36  1  1  0  0  0
 13 37  1  0  0  0  0
 14 38  1  1  0  0  0
 15 39  1  6  0  0  0
 16 40  1  1  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  6  0  0  0
 22 46  1  0  0  0  0
 23 47  1  1  0  0  0
 25 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0004443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C([H])O[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]4([H])C5=C([C@]([H])(O[H])[C@@]6([H])O[C@@]6([H])C5=O)[C@]([H])(O[C@]4([H])C([H])([H])[H])[C@@]23C(=O)[C@]2([H])O[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-4-7-8-9(13(23)16-15(27-16)12(8)22)19(26-4)20-6(3-25-5(2)10(7)20)11(21)14-17(28-14)18(20)24/h3-5,7,10-11,13-17,19,21,23H,1-2H3/t4-,5-,7-,10+,11+,13+,14-,15+,16-,17-,19+,20+/m1/s1

> <INCHI_KEY>
HJZHVRIBNUVKQX-UTNGACAISA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27388270430664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6R,7S,11R,12S,13S,16R,18R,19S,22R)-7,19-dihydroxy-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0^{2,8}.0^{2,12}.0^{4,6}.0^{14,20}.0^{16,18}]docosa-8,14(20)-diene-3,15-dione

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-1.3095166083333327

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.67909776761908

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.077208940024846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.50601918658678

> <JCHEM_POLAR_SURFACE_AREA>
118.12

> <JCHEM_REFRACTIVITY>
90.4828

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6R,7S,11R,12S,13S,16R,18R,19S,22R)-7,19-dihydroxy-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0^{2,8}.0^{2,12}.0^{4,6}.0^{14,20}.0^{16,18}]docosa-8,14(20)-diene-3,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 54  0  0  0  0  0  0  0  0999 V2000
    3.1029    1.9174   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    1.8845   -0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4716    0.7977   -1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.2299   -1.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353   -0.4067    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.6541    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.5164    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    1.5474    3.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -0.8689    2.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4938   -1.5325    3.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -1.9143    2.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1023   -1.5732    0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9409   -2.6054   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    1.8655    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6198    1.6407   -0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6054    1.9758    0.6919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9961    2.2010    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.9376    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.3407    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -0.6919   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -2.0513   -0.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0633   -3.0256    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -2.2479   -1.9806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6082   -1.9149   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -1.1610   -2.8764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3930    0.1775   -2.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    1.1453   -2.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.2646   -0.9368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7329    1.1255   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    2.9357   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    1.7400    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    2.8008   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -1.1400   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -1.0921    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -2.8969    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -1.3602    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -3.4585    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    2.7917    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.3547   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.9075    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    1.2509    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    2.7565   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    2.8367    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -1.0491    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.2604   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -2.7538    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -3.2423   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -1.2080   -3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 26  1  6
 14  2  1  0
 28 15  1  0
 28  4  1  0
 12  5  1  0
 28 20  1  0
 11  9  1  0
 25 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  4 33  1  6
  9 34  1  1
 11 35  1  6
 12 36  1  1
 13 37  1  0
 14 38  1  1
 15 39  1  6
 16 40  1  1
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  6
 22 46  1  0
 23 47  1  1
 25 48  1  6
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.103   1.917  -0.443  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.700   1.885  -0.999  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.472   0.798  -1.809  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.730  -0.230  -1.185  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.335  -0.407   0.160  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.116   0.654   0.957  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.250   0.516   2.374  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.315   1.547   3.080  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.302  -0.869   2.908  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.494  -1.533   3.043  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.636  -1.914   2.002  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.102  -1.573   0.627  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.941  -2.605  -0.290  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.754   1.865   0.205  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.620   1.641  -0.392  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.605   1.976   0.692  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.996   2.201   0.199  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.547   0.938   1.663  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.804  -0.341   1.163  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.415  -0.692  -0.047  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.711  -2.051  -0.531  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.063  -3.026   0.226  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.396  -2.248  -1.981  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.608  -1.915  -2.815  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.449  -1.161  -2.876  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.393   0.178  -2.245  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.883   1.145  -2.739  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.682   0.265  -0.937  0.00  0.00           C+0
HETATM   29  H   UNK     0       3.733   1.125  -0.899  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.508   2.936  -0.602  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.134   1.740   0.653  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.504   2.801  -1.627  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.782  -1.140  -1.800  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.538  -1.092   3.710  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.119  -2.897   2.078  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.204  -1.360   0.654  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.789  -3.458   0.225  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.820   2.792   0.787  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.773   2.355  -1.252  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.252   2.908   1.180  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.567   1.251   0.165  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.010   2.757  -0.740  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.521   2.837   0.956  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.326  -1.049   1.770  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.811  -2.260  -0.345  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.131  -2.754   1.176  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.990  -3.242  -2.287  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.828  -1.208  -3.811  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   14   32                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   28   33                                             
CONECT    5    4    6   12                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   34                                             
CONECT   10    9   11                                                       
CONECT   11   10   12    9   35                                             
CONECT   12   11   13    5   36                                             
CONECT   13   12   37                                                       
CONECT   14    6   15    2   38                                             
CONECT   15   14   16   28   39                                             
CONECT   16   15   17   18   40                                             
CONECT   17   16   41   42   43                                             
CONECT   18   16   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23   45                                             
CONECT   22   21   46                                                       
CONECT   23   21   24   25   47                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   23   48                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   15    4   20                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    9                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   25                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

RDKit          3D

48 54  0  0  0  0  0  0  0  0999 V2000
    3.1029    1.9174   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7001    1.8845   -0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4716    0.7977   -1.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -0.2299   -1.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3353   -0.4067    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.6541    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    0.5164    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    1.5474    3.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -0.8689    2.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4938   -1.5325    3.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -1.9143    2.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1023   -1.5732    0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9409   -2.6054   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    1.8655    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6198    1.6407   -0.3924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6054    1.9758    0.6919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9961    2.2010    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.9376    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.3407    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -0.6919   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7106   -2.0513   -0.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0633   -3.0256    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -2.2479   -1.9806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6082   -1.9149   -2.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -1.1610   -2.8764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3930    0.1775   -2.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834    1.1453   -2.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.2646   -0.9368 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7329    1.1255   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    2.9357   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    1.7400    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    2.8008   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821   -1.1400   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -1.0921    3.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -2.8969    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -1.3602    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -3.4585    0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    2.7917    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.3547   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.9075    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    1.2509    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    2.7565   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    2.8367    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257   -1.0491    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.2604   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -2.7538    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -3.2423   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -1.2080   -3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 26  1  6
 14  2  1  0
 28 15  1  0
 28  4  1  0
 12  5  1  0
 28 20  1  0
 11  9  1  0
 25 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  4 33  1  6
  9 34  1  1
 11 35  1  6
 12 36  1  1
 13 37  1  0
 14 38  1  1
 15 39  1  6
 16 40  1  1
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  6
 22 46  1  0
 23 47  1  1
 25 48  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₈

Average Mass

388.3720 Da

Monoisotopic Mass

388.11582 Da

IUPAC Name

(1S,2S,4R,6R,7S,11R,12S,13S,16R,18R,19S,22R)-7,19-dihydroxy-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0^{2,8}.0^{2,12}.0^{4,6}.0^{14,20}.0^{16,18}]docosa-8,14(20)-diene-3,15-dione

Traditional Name

(1S,2S,4R,6R,7S,11R,12S,13S,16R,18R,19S,22R)-7,19-dihydroxy-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0^{2,8}.0^{2,12}.0^{4,6}.0^{14,20}.0^{16,18}]docosa-8,14(20)-diene-3,15-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1OC=C2[C@H](O)[C@H]3OC3C(=O)[C@]22[C@H]3O[C@H](C)[C@@H]([C@H]12)C1=C3[C@H](O)[C@H]2OC2C1=O

InChI Identifier

InChI=1S/C20H20O8/c1-4-7-8-9(13(23)16-15(27-16)12(8)22)19(26-4)20-6(3-25-5(2)10(7)20)11(21)14-17(28-14)18(20)24/h3-5,7,10-11,13-17,19,21,23H,1-2H3/t4?,5-,7-,10+,11+,13+,14-,15?,16-,17?,19+,20+/m1/s1

InChI Key

HJZHVRIBNUVKQX-UTNGACAISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bacterium; sewage; soil	NPAtlas	12458775

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	-0.09	ALOGPS
logP	-1.3	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.48 m³·mol⁻¹	ChemAxon
Polarizability	35.27 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kakeya H, Onose R, Yoshida A, Koshino H, Osada H: Epoxyquinol B, a fungal metabolite with a potent antiangiogenic activity. J Antibiot (Tokyo). 2002 Sep;55(9):829-31. doi: 10.7164/antibiotics.55.829. [PubMed:12458775 ]

Showing NP-Card for Epoxyquinol B (NP0004443)

MOL for NP0004443 (Epoxyquinol B)

3D MOL for NP0004443 (Epoxyquinol B)

3D SDF for NP0004443 (Epoxyquinol B)

3D-SDF for NP0004443 (Epoxyquinol B)

PDB for NP0004443 (Epoxyquinol B)

3D PDB for NP0004443 (Epoxyquinol B)

SMILES for NP0004443 (Epoxyquinol B)

INCHI for NP0004443 (Epoxyquinol B)

Structure for NP0004443 (Epoxyquinol B)

3D Structure for NP0004443 (Epoxyquinol B)