NP-MRD: Showing NP-Card for Chlorotonil A (NP0013199)

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Record Information

Version

2.0

Created at

2021-01-05 22:38:24 UTC

Updated at

2021-07-15 17:13:50 UTC

NP-MRD ID

NP0013199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorotonil A

Provided By

NPAtlas

Description

Chlorotonil A is found in Sorangium cellulosum. Chlorotonil A was first documented in 2014 (PMID: 25114138).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119343D          

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    2.8158   -1.7217   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -3.3764    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8449    3.0051   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32  2  1  0  0  0  0
 11  6  1  0  0  0  0
 30 10  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  6  0  0  0
  5 38  1  0  0  0  0
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  5 40  1  0  0  0  0
  6 41  1  1  0  0  0
  7 42  1  6  0  0  0
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 24 51  1  1  0  0  0
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 31 61  1  0  0  0  0
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 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@]2([H])[C@@]([H])(C(=O)C(Cl)(Cl)C(=O)[C@@]([H])(C(=O)O[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]2([H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32Cl2O4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)32-25(31)18(5)23(29)26(27,28)24(30)22(20)21/h6-12,15-22H,13H2,1-5H3/b8-6-,9-7-/t15-,16-,17+,18+,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
RQYZFUUTQJMTMJ-QWUOLFGBSA-N

> <FORMULA>
C26H32Cl2O4

> <MOLECULAR_WEIGHT>
479.44

> <EXACT_MASS>
478.1677649

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.69840541242878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7S,12R,12aS,14aS,18S,18aR,18bR)-2,2-dichloro-4,7,12,16,18-pentamethyl-1H,2H,3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
7.191013366666667

> <ALOGPS_LOGS>
-6.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.42502836415672

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.484221444793195

> <JCHEM_PKA_STRONGEST_BASIC>
-7.127093092390194

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
132.76409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7S,12R,12aS,14aS,18S,18aR,18bR)-2,2-dichloro-4,7,12,16,18-pentamethyl-4H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 32  2  1  0
 11  6  1  0
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 32 63  1  0
 32 64  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      -6.319  -1.555  -0.018  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.947  -0.979  -0.228  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.306  -1.276  -1.333  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.959  -0.723  -1.561  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.123   0.608  -2.262  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.278  -0.579  -0.215  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.074   0.467   0.556  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.423   0.716   1.899  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.123   1.013   1.808  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.570   1.045   0.445  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.810  -0.199  -0.339  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.110  -1.315  -0.166  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.792  -1.654  -1.161  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.406  -2.157   0.994  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.813  -3.851   0.479  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -0.898  -2.393   2.149  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       1.626  -1.741   1.763  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.614  -1.455   2.936  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.959  -1.669   1.055  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.659  -2.982   1.437  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.763  -0.505   1.511  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.719  -0.306   2.766  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.502   0.316   0.735  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.191   1.185  -0.297  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.533   1.658  -0.885  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.515   0.481  -1.432  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.462   0.971  -2.068  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.797   2.212  -1.803  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.085   2.496  -0.739  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.859   1.538   0.376  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.280   2.264   1.616  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.426  -0.113   0.845  0.00  0.00           C+0
HETATM   33  H   UNK     0      -6.174  -2.617   0.292  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.879  -1.573  -0.974  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.897  -0.972   0.714  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.733  -1.922  -2.098  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.336  -1.362  -2.229  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.277   1.285  -2.128  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.218   0.391  -3.346  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.098   1.096  -1.971  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.431  -1.532   0.312  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.135   1.430   0.057  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.935   0.663   2.832  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.595   1.199   2.728  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.152   1.871  -0.075  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.736   0.152  -1.420  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.816  -1.722  -0.021  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.293  -3.376   2.392  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.534  -3.749   0.667  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.760  -2.808   1.558  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.657   2.096  -0.034  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.453   1.855  -1.963  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.862   2.592  -0.376  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.315   0.905  -0.724  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.946  -0.490  -1.722  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.124   0.304  -2.903  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.845   3.005  -2.543  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.603   3.486  -0.611  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.463   0.660   0.228  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.652   1.645   2.420  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.374   2.821   2.003  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.019   3.046   1.393  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.134   0.756   0.942  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.412  -0.650   1.819  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   32                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5    6   37                                             
CONECT    5    4   38   39   40                                             
CONECT    6    4    7   11   41                                             
CONECT    7    6    8   32   42                                             
CONECT    8    7    9   43                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   30   45                                             
CONECT   11   10   12    6   46                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   47                                             
CONECT   20   19   48   49   50                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   51                                             
CONECT   25   24   52   53   54                                             
CONECT   26   24   27   55                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   29   57                                                  
CONECT   29   28   30   58                                                  
CONECT   30   29   31   10   59                                             
CONECT   31   30   60   61   62                                             
CONECT   32    7    2   63   64                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
   -6.3194   -1.5552   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.9790   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3060   -1.2760   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -0.7230   -1.5607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1229    0.6080   -2.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -0.5794   -0.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0738    0.4665    0.5563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4234    0.7155    1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    1.0127    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    1.0448    0.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8097   -0.1994   -0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1095   -1.3151   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -1.6538   -1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -2.1570    0.9938 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8128   -3.8510    0.4790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -2.3931    2.1494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -1.7414    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -1.4552    2.9357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -1.6686    1.0550 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6592   -2.9822    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7627   -0.5053    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -0.3060    2.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015    0.3164    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    1.1852   -0.2973 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5331    1.6580   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.4806   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.9705   -2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    2.2115   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    2.4963   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.5381    0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2804    2.2638    1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -0.1133    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1737   -2.6168    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8794   -1.5731   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967   -0.9720    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328   -1.9216   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.3617   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769    1.2851   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176    0.3912   -3.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    1.0963   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -1.5324    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    1.4302    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351    0.6634    2.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    1.1994    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    1.8705   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    0.1521   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -1.7217   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -3.3764    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5342   -3.7488    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -2.8083    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    2.0965   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4527    1.8547   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    2.5917   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3148    0.9050   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457   -0.4898   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.3035   -2.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8449    3.0051   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    3.4861   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.6603    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    1.6452    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742    2.8215    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    3.0460    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    0.7556    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -0.6504    1.8195 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
  7 32  1  0
 32  2  1  0
 11  6  1  0
 30 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
  7 42  1  6
  8 43  1  0
  9 44  1  0
 10 45  1  6
 11 46  1  6
 19 47  1  6
 20 48  1  0
 20 49  1  0
 20 50  1  0
 24 51  1  1
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  6
 31 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂Cl₂O₄

Average Mass

479.4400 Da

Monoisotopic Mass

478.16776 Da

IUPAC Name

(4S,7S,12R,12aS,14aS,18S,18aR,18bR)-2,2-dichloro-4,7,12,16,18-pentamethyl-1H,2H,3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione

Traditional Name

(4S,7S,12R,12aS,14aS,18S,18aR,18bR)-2,2-dichloro-4,7,12,16,18-pentamethyl-4H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione

CAS Registry Number

Not Available

SMILES

C[C@@H]1C=C(C)C[C@H]2C=C[C@@H]3[C@H]([C@H]12)C(=O)C(Cl)(Cl)C(=O)[C@H](C)C(=O)O[C@@H](C)\C=C/C=C\[C@H]3C

InChI Identifier

InChI=1S/C26H32Cl2O4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)32-25(31)18(5)23(29)26(27,28)24(30)22(20)21/h6-12,15-22H,13H2,1-5H3/b8-6-,9-7-/t15-,16-,17+,18+,19-,20+,21-,22-/m1/s1

InChI Key

RQYZFUUTQJMTMJ-QWUOLFGBSA-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
Sorangium cellulosum	NPAtlas	25114138

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
1,3-dicarbonyl compound
Alpha-haloketone
Alpha-chloroketone
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.58	ALOGPS
logP	7.19	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	7.48	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.76 m³·mol⁻¹	ChemAxon
Polarizability	49.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005497

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74104442

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Held J, Gebru T, Kalesse M, Jansen R, Gerth K, Muller R, Mordmuller B: Antimalarial activity of the myxobacterial macrolide chlorotonil a. Antimicrob Agents Chemother. 2014 Nov;58(11):6378-84. doi: 10.1128/AAC.03326-14. Epub 2014 Aug 11. [PubMed:25114138 ]

Showing NP-Card for Chlorotonil A (NP0013199)

MOL for NP0013199 (Chlorotonil A)

3D MOL for NP0013199 (Chlorotonil A)

3D SDF for NP0013199 (Chlorotonil A)

3D-SDF for NP0013199 (Chlorotonil A)

PDB for NP0013199 (Chlorotonil A)

3D PDB for NP0013199 (Chlorotonil A)

SMILES for NP0013199 (Chlorotonil A)

INCHI for NP0013199 (Chlorotonil A)

Structure for NP0013199 (Chlorotonil A)

3D Structure for NP0013199 (Chlorotonil A)