NP-MRD: Showing NP-Card for 14-deoxy-oxacylododecindione (NP0013611)

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Record Information

Version

2.0

Created at

2021-01-05 22:55:24 UTC

Updated at

2021-07-15 17:14:57 UTC

NP-MRD ID

NP0013611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-deoxy-oxacylododecindione

Provided By

NPAtlas

Description

14-deoxy-oxacylododecindione is found in Exserohilum rostratum. 14-deoxy-oxacylododecindione was first documented in 2015 (PMID: 25537529). Based on a literature review very few articles have been published on 14-Chloro-11,13-dihydroxy-4,5,9-trimethyl-4,5,6,7-tetrahydro-2H-3-benzooxacyclododecin-2,10(1H)-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119373D          

 45 46  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242119373D          

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M  END
> <DATABASE_ID>
NP0013611

> <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@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClO5/c1-9-5-4-6-10(2)18(23)16-12(7-15(22)24-11(9)3)17(19)14(21)8-13(16)20/h6,8-9,11,20-21H,4-5,7H2,1-3H3/b10-6-/t9-,11-/m0/s1

> <INCHI_KEY>
SQFBFKKGAWCQAU-POHAHGRESA-N

> <FORMULA>
C18H21ClO5

> <MOLECULAR_WEIGHT>
352.81

> <EXACT_MASS>
352.1077515

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.282548841193396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.6970805019999995

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.214530417453695

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.385486735438186

> <JCHEM_PKA_STRONGEST_BASIC>
-5.320135610488786

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
92.34319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.5322    3.1938    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.3843    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    2.4987    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    1.7740   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.1225    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.0875   -0.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8227   -0.4187   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -1.0314   -0.6530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0155   -2.1677   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.5398    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -1.2293    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -1.2883    2.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.8268    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -0.8546    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -2.1202    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -3.5441    0.7917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -2.2678   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -3.5381   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.1978   -1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.0314   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    1.1135   -1.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.2703    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.6082    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    2.2804    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.4175    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    2.5832    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    4.1461    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    3.1289    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    2.6125   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.2183   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    0.7820    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    1.9211    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.5393   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -0.7253   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -1.1937    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.4802   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.6581   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -2.5966   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -2.8901   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.7250   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -1.5198    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.1655    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -3.6959   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -1.3264   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.9963   -2.7230 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  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23  2  1  0
 22 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  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       1.532   3.194   2.562  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.066   2.384   1.333  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.219   2.499   1.091  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.788   1.774  -0.056  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.103   1.123   0.239  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.407   0.088  -0.778  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.823  -0.419  -0.610  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.392  -1.031  -0.653  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.015  -2.168  -1.505  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.257  -1.540   0.599  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.674  -1.229   1.772  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.359  -1.288   2.826  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.721  -0.827   1.887  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.490  -0.855   0.608  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.583  -2.120   0.057  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       0.879  -3.544   0.792  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       2.263  -2.268  -1.131  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.371  -3.538  -1.709  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.848  -1.198  -1.776  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.721   0.031  -1.177  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.334   1.113  -1.865  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.050   0.270   0.023  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.003   1.608   0.573  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.091   2.280   0.312  0.00  0.00           O+0
HETATM   25  H   UNK     0       0.667   3.418   3.217  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.215   2.583   3.182  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.945   4.146   2.226  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.867   3.129   1.742  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.067   2.612  -0.780  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.078   1.218  -0.649  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.205   0.782   1.285  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.897   1.921   0.144  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.324   0.539  -1.781  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.186  -0.725  -1.606  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.901  -1.194   0.153  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.428   0.480  -0.292  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.492  -0.658  -1.181  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.812  -2.597  -0.852  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.247  -2.890  -1.795  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.525  -1.725  -2.380  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.320  -1.520   2.561  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.903   0.166   2.345  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.850  -3.696  -2.563  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.388  -1.326  -2.723  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.823   0.996  -2.723  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    7    8   33                                             
CONECT    7    6   34   35   36                                             
CONECT    8    6    9   10   37                                             
CONECT    9    8   38   39   40                                             
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   41   42                                             
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   43                                                       
CONECT   19   17   20   44                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   45                                                       
CONECT   22   20   23   14                                                  
CONECT   23   22   24    2                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
    1.5322    3.1938    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    2.3843    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    2.4987    1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7875    1.7740   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.1225    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.0875   -0.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8227   -0.4187   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919   -1.0314   -0.6530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0155   -2.1677   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.5398    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -1.2293    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585   -1.2883    2.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.8268    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -0.8546    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -2.1202    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8788   -3.5441    0.7917 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -2.2678   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -3.5381   -1.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -1.1978   -1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    0.0314   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    1.1135   -1.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.2703    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.6082    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    2.2804    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    3.4175    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149    2.5832    3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    4.1461    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    3.1289    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    2.6125   -0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.2183   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    0.7820    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    1.9211    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237    0.5393   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1856   -0.7253   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -1.1937    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.4802   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.6581   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122   -2.5966   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -2.8901   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -1.7250   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -1.5198    2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    0.1655    2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -3.6959   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -1.3264   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    0.9963   -2.7230 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  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23  2  1  0
 22 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁ClO₅

Average Mass

352.8100 Da

Monoisotopic Mass

352.10775 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1CC\C=C(C)/C(=O)C2=C(CC(=O)OC1C)C(Cl)=C(O)C=C2O

InChI Identifier

InChI=1S/C18H21ClO5/c1-9-5-4-6-10(2)18(23)16-12(7-15(22)24-11(9)3)17(19)14(21)8-13(16)20/h6,8-9,11,20-21H,4-5,7H2,1-3H3/b10-6-

InChI Key

SQFBFKKGAWCQAU-POHAHGRESA-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	25537529

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	3.98	ALOGPS
logP	4.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.39	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.34 m³·mol⁻¹	ChemAxon
Polarizability	35.28 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

NPA008751

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101896445

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Richter J, Sandjo LP, Liermann JC, Opatz T, Erkel G: 4-Dechloro-14-deoxy-oxacyclododecindione and 14-deoxy-oxacylododecindione, two inhibitors of inducible connective tissue growth factor expression from the imperfect fungus Exserohilum rostratum. Bioorg Med Chem. 2015 Feb 1;23(3):556-63. doi: 10.1016/j.bmc.2014.12.004. Epub 2014 Dec 8. [PubMed:25537529 ]

Showing NP-Card for 14-deoxy-oxacylododecindione (NP0013611)

MOL for NP0013611 (14-deoxy-oxacylododecindione)

3D MOL for NP0013611 (14-deoxy-oxacylododecindione)

3D SDF for NP0013611 (14-deoxy-oxacylododecindione)

3D-SDF for NP0013611 (14-deoxy-oxacylododecindione)

PDB for NP0013611 (14-deoxy-oxacylododecindione)

3D PDB for NP0013611 (14-deoxy-oxacylododecindione)

SMILES for NP0013611 (14-deoxy-oxacylododecindione)

INCHI for NP0013611 (14-deoxy-oxacylododecindione)

Structure for NP0013611 (14-deoxy-oxacylododecindione)

3D Structure for NP0013611 (14-deoxy-oxacylododecindione)