NP-MRD: Showing NP-Card for Oxacyclododecindione (NP0007881)

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Record Information

Version

2.0

Created at

2020-12-09 05:27:04 UTC

Updated at

2021-07-15 16:58:49 UTC

NP-MRD ID

NP0007881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxacyclododecindione

Provided By

NPAtlas

Description

Oxacyclododecindione is found in Exserohilum rostratum. Oxacyclododecindione was first documented in 2008 (PMID: 18653993). Based on a literature review a small amount of articles have been published on oxacyclododecindione (PMID: 32691816) (PMID: 32026601) (PMID: 30595053) (PMID: 27035902).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

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     RDKit          3D

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> <DATABASE_ID>
NP0007881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1Cl)C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClO6/c1-9-5-4-6-18(3,24)10(2)25-14(22)7-11-15(17(9)23)12(20)8-13(21)16(11)19/h5,8,10,20-21,24H,4,6-7H2,1-3H3/b9-5-/t10-,18-/m1/s1

> <INCHI_KEY>
CKSXTSLBLCBNFG-UITAMQMPSA-N

> <FORMULA>
C18H21ClO6

> <MOLECULAR_WEIGHT>
368.81

> <EXACT_MASS>
368.1026661

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.582957639634415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R)-14-chloro-5,11,13-trihydroxy-4,5,9-trimethyl-2,4,5,6,7,10-hexahydro-1H-3-benzoxacyclododecine-2,10-dione

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.537780736999999

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.214514534270629

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3854774201776054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2221495878497057

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
93.87129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R)-14-chloro-5,11,13-trihydroxy-4,5,9-trimethyl-1,4,6,7-tetrahydro-3-benzoxacyclododecine-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    1.0762    2.8218   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    2.1137   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    2.1461   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    1.5685    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    1.2610    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.1514    0.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7755   -0.8387    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -0.1728    0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -0.9231   -0.5509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3663   -1.2912   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.2296   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -0.7056   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.5689   -2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.3244   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.9759    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -2.1361    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -3.7539    0.4767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -2.1171    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3076    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.9038    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.2580    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.3997    1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.2605    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    1.5659    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    2.4970    1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    3.6035   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    3.3460   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    2.1071   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    2.6388   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.3976    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.7764    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.7136    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    1.7903   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -1.9180    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.6070    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -0.5266    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    0.6916   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -1.8955   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.4622   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.4823   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -2.2178   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -1.2652    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -2.4564   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -4.1782    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.8622    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    2.3142    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
 23 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  1
 10 39  1  0
 10 40  1  0
 10 41  1  0
 14 42  1  0
 14 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
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       1.076   2.822  -1.803  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.799   2.114  -0.458  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.492   2.146  -0.153  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.108   1.569   1.066  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.528   1.261   0.723  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.920  -0.151   0.563  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.776  -0.839   1.931  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.337  -0.173   0.355  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.325  -0.923  -0.551  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.366  -1.291  -1.613  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.310  -0.230  -1.248  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.018  -0.706  -1.249  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.674  -0.569  -2.279  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.535  -1.324  -0.049  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.912  -0.976   0.374  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.672  -2.136   0.632  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       1.947  -3.754   0.477  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       3.983  -2.117   1.019  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.678  -3.308   1.259  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.578  -0.904   1.158  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.871   0.258   0.916  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.588   1.400   1.083  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.493   0.261   0.511  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.862   1.566   0.307  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.466   2.497   1.046  0.00  0.00           O+0
HETATM   26  H   UNK     0       0.326   3.603  -2.003  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.047   3.346  -1.773  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.020   2.107  -2.637  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.165   2.639  -0.891  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.175   2.398   1.868  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.617   0.776   1.563  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.234   1.714   1.485  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.854   1.790  -0.229  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.880  -1.918   1.755  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.834  -0.607   2.425  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.635  -0.527   2.578  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.609   0.692  -0.048  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.979  -1.896  -0.145  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.879  -1.462  -2.596  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.126  -0.482  -1.707  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.898  -2.218  -1.348  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.189  -1.265   0.811  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.439  -2.456  -0.280  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.194  -4.178   1.141  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.635  -0.862   1.469  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.423   2.314   0.970  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   24                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   34   35   36                                             
CONECT    8    6   37                                                       
CONECT    9    6   10   11   38                                             
CONECT   10    9   39   40   41                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   42   43                                             
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   44                                                       
CONECT   20   18   21   45                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   46                                                       
CONECT   23   21   24   15                                                  
CONECT   24   23   25    2                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    1.0762    2.8218   -1.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    2.1137   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    2.1461   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    1.5685    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    1.2610    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200   -0.1514    0.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7755   -0.8387    1.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368   -0.1728    0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -0.9231   -0.5509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3663   -1.2912   -1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.2296   -1.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182   -0.7056   -1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.5689   -2.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -1.3244   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.9759    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717   -2.1361    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -3.7539    0.4767 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -2.1171    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.3076    1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -0.9038    1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.2580    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    1.3997    1.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.2605    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    1.5659    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    2.4970    1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    3.6035   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466    3.3460   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    2.1071   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    2.6388   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751    2.3976    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    0.7764    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.7136    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    1.7903   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -1.9180    1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.6070    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -0.5266    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6091    0.6916   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -1.8955   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -1.4622   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.4823   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -2.2178   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -1.2652    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -2.4564   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -4.1782    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.8622    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    2.3142    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
 23 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  1
 10 39  1  0
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 14 42  1  0
 14 43  1  0
 19 44  1  0
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 22 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁ClO₆

Average Mass

368.8100 Da

Monoisotopic Mass

368.10267 Da

IUPAC Name

(4R,5R)-14-chloro-5,11,13-trihydroxy-4,5,9-trimethyl-2,4,5,6,7,10-hexahydro-1H-3-benzoxacyclododecine-2,10-dione

Traditional Name

(4R,5R)-14-chloro-5,11,13-trihydroxy-4,5,9-trimethyl-1,4,6,7-tetrahydro-3-benzoxacyclododecine-2,10-dione

CAS Registry Number

Not Available

SMILES

CC1OC(=O)CC2=C(C(O)=CC(O)=C2Cl)C(=O)\C(C)=C/CCC1(C)O

InChI Identifier

InChI=1S/C18H21ClO6/c1-9-5-4-6-18(3,24)10(2)25-14(22)7-11-15(17(9)23)12(20)8-13(21)16(11)19/h5,8,10,20-21,24H,4,6-7H2,1-3H3/b9-5-

InChI Key

CKSXTSLBLCBNFG-UITAMQMPSA-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
Exserohilum rostratum	NPAtlas	18653993

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	2.87	ALOGPS
logP	3.54	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.87 m³·mol⁻¹	ChemAxon
Polarizability	36.58 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA004580

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Erkel G, Belahmer H, Serwe A, Anke T, Kunz H, Kolshorn H, Liermann J, Opatz T: Oxacyclododecindione, a novel inhibitor of IL-4 signaling from Exserohilum rostratum. J Antibiot (Tokyo). 2008 May;61(5):285-90. doi: 10.1038/ja.2008.40. [PubMed:18653993 ]
Weber C, Vierengel N, Walter T, Behrendt T, Lucas T, Erkel G, Opatz T: Total synthesis and biological evaluation of seven new anti-inflammatory oxacyclododecindione-type macrolactones. Org Biomol Chem. 2020 Aug 5;18(30):5906-5917. doi: 10.1039/d0ob00958j. [PubMed:32691816 ]
Haiaty S, Rashidi MR, Akbarzadeh M, Maroufi NF, Yousefi B, Nouri M: Targeting vasculogenic mimicry by phytochemicals: A potential opportunity for cancer therapy. IUBMB Life. 2020 May;72(5):825-841. doi: 10.1002/iub.2233. Epub 2020 Feb 6. [PubMed:32026601 ]
Lin PC, Wu YZ, Bao TW, Wang YN, Shang XY, Lin S: A new cytotoxic 12-membered macrolactone from the endophytic fungus Exserohilum rostratum LPC-001. J Asian Nat Prod Res. 2018 Nov;20(11):1093-1100. doi: 10.1080/10286020.2018.1518322. Epub 2018 Dec 30. [PubMed:30595053 ]
Tauber J, Rohr M, Walter T, Schollmeyer D, Rahn-Hotze K, Erkel G, Opatz T: A surprising switch in absolute configuration of anti-inflammatory macrolactones. Org Biomol Chem. 2016 Apr 12;14(15):3695-8. doi: 10.1039/c6ob00430j. [PubMed:27035902 ]

Showing NP-Card for Oxacyclododecindione (NP0007881)

MOL for NP0007881 (Oxacyclododecindione)

3D MOL for NP0007881 (Oxacyclododecindione)

3D SDF for NP0007881 (Oxacyclododecindione)

3D-SDF for NP0007881 (Oxacyclododecindione)

PDB for NP0007881 (Oxacyclododecindione)

3D PDB for NP0007881 (Oxacyclododecindione)

SMILES for NP0007881 (Oxacyclododecindione)

INCHI for NP0007881 (Oxacyclododecindione)

Structure for NP0007881 (Oxacyclododecindione)

3D Structure for NP0007881 (Oxacyclododecindione)