NP-MRD: Showing NP-Card for Merochlorin C (NP0010968)

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Record Information

Version

2.0

Created at

2021-01-05 20:45:21 UTC

Updated at

2021-07-15 17:07:36 UTC

NP-MRD ID

NP0010968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Merochlorin C

Provided By

NPAtlas

Description

Merochlorin C is found in Streptomyces. Merochlorin C was first documented in 2012 (PMID: 22784372).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107423D          

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M  END


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    1.7939   -1.2825   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -0.5083   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -2.0180   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -3.2304   -1.0374 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  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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
 11 13  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 21  2  0  0  0  0
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 22 23  2  0  0  0  0
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 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28  4  1  0  0  0  0
 23 17  1  0  0  0  0
 32 21  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
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 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C([H])C(OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(Cl)C([H])([H])C([H])([H])\C(=C([H])/C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@](O[H])(C3=O)[C@](Cl)(C2=O)C([H])([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32Cl2O5/c1-14(2)16-9-7-15(3)8-10-20(27)24(4,5)33-17-11-18-21(19(29)12-17)23(31)25(6,28)26(32,13-16)22(18)30/h7,11-12,20,29,32H,8-10,13H2,1-6H3/b15-7-/t20-,25-,26-/m1/s1

> <INCHI_KEY>
OGKULKCQQIVNDI-CHHVJCJISA-N

> <FORMULA>
C26H32Cl2O5

> <MOLECULAR_WEIGHT>
495.44

> <EXACT_MASS>
494.1626795

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.945870871729205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7Z,12R,13S)-4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0^{15,19}]icosa-1(17),7,15,18-tetraene-14,20-dione

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
6.259370044666668

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.636434426867428

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.991955707480181

> <JCHEM_PKA_STRONGEST_BASIC>
-4.278815453719562

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
132.25939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7Z,12R,13S)-4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0^{15,19}]icosa-1(17),7,15,18-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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 28  4  1  0
 23 17  1  0
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 30 64  1  0
 30 65  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      -3.266  -1.288   2.108  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.238  -1.469   0.996  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.293  -2.609   1.224  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.243  -0.660  -0.023  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.255  -0.822  -1.115  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.803  -2.150  -1.454  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.404  -2.446  -1.840  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.745  -3.816  -2.405  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.511  -1.471  -1.755  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.671  -2.142  -1.048  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.892  -1.692   0.364  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       3.700  -3.088   1.180  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       3.750  -0.486   0.538  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.722  -0.790   1.702  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.669  -0.252  -0.649  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.117   0.696   0.858  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.907   1.327   0.741  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.957   2.451  -0.112  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.819   3.205  -0.349  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.903   4.324  -1.209  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.333   2.835   0.258  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.467   1.704   1.148  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.677   0.995   1.347  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.861   1.720   1.571  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.478   1.734   2.664  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.960   1.735   0.516  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.178   2.076   1.167  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.223   0.437  -0.140  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.813   2.878  -0.433  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.934   3.869  -0.263  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      -2.796   2.422  -2.144  0.00  0.00          Cl+0
HETATM   32  C   UNK     0      -1.575   3.591  -0.035  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.521   4.858   0.069  0.00  0.00           O+0
HETATM   34  H   UNK     0      -3.622  -2.337   2.356  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.142  -0.745   1.815  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.732  -0.961   3.015  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.294  -2.279   0.904  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.189  -2.747   2.334  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.630  -3.568   0.847  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.511  -0.036  -1.050  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.862  -0.479  -2.052  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.501  -3.015  -1.411  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.517  -3.637  -3.175  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.034  -4.531  -1.641  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.147  -4.224  -2.929  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.794  -1.283  -2.850  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.283  -0.508  -1.314  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.573  -2.018  -1.688  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.472  -3.230  -1.037  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.923  -1.609   0.848  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.156  -0.929   2.642  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.347  -1.669   1.485  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.395   0.082   1.851  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.123   0.107  -1.531  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.263  -1.159  -0.820  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.379   0.546  -0.349  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.884   2.799  -0.613  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.111   4.864  -1.405  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.744   0.059   2.022  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.268   1.627   2.022  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.371   0.700  -1.257  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.275   0.036   0.057  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.929   4.283   0.786  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.929   3.443  -0.420  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.804   4.742  -0.918  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    2    5   28                                                  
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   43   44   45                                             
CONECT    9    7   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   13   50                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   54   55   56                                             
CONECT   16   13   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   57                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   58                                                       
CONECT   21   19   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   17   59                                                  
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26   60                                                       
CONECT   28   26    4   61   62                                             
CONECT   29   26   30   31   32                                             
CONECT   30   29   63   64   65                                             
CONECT   31   29                                                            
CONECT   32   29   33   21                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   23                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
   -3.2658   -1.2880    2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -1.4694    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -2.6086    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -0.6600   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -0.8219   -1.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -2.1498   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -2.4462   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -3.8163   -2.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -1.4711   -1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -2.1422   -1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -1.6920    0.3641 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7002   -3.0881    1.1799 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.4859    0.5382 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7221   -0.7904    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -0.2519   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    0.6958    0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.3265    0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567    2.4509   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    3.2048   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    4.3242   -1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    2.8349    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    1.7042    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.9949    1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    1.7196    1.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783    1.7342    2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    1.7346    0.5164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1780    2.0765    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.4371   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131    2.8783   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9340    3.8695   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.4219   -2.1439 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    3.5907   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    4.8581    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -2.3367    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -0.7452    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -0.9607    3.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -2.2786    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -2.7472    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -3.5676    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -0.0357   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.4791   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -3.0154   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -3.6370   -3.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -4.5312   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -4.2239   -2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939   -1.2825   -2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -0.5083   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -2.0180   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719   -3.2304   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231   -1.6091    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -0.9294    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469   -1.6688    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    0.0824    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230    0.1071   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -1.1587   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.5462   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    2.7985   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    4.8635   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.0589    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    1.6272    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.6999   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.0363    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    4.2826    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    3.4433   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    4.7423   -0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  1
 26 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  6
 29 32  1  0
 32 33  2  0
 28  4  1  0
 23 17  1  0
 32 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  1
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 18 57  1  0
 20 58  1  0
 23 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂Cl₂O₅

Average Mass

495.4400 Da

Monoisotopic Mass

494.16268 Da

IUPAC Name

(4R,7Z,12R,13S)-4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0^{15,19}]icosa-1(17),7,15,18-tetraene-14,20-dione

Traditional Name

(4R,7Z,12R,13S)-4,13-dichloro-12,16-dihydroxy-3,3,7,13-tetramethyl-10-(propan-2-ylidene)-2-oxatricyclo[10.5.3.0^{15,19}]icosa-1(17),7,15,18-tetraene-14,20-dione

CAS Registry Number

Not Available

SMILES

CC(C)=C1C\C=C(C)/CCC(Cl)C(C)(C)OC2=CC(O)=C3C(=O)C(C)(Cl)C(O)(C1)C(=O)C3=C2

InChI Identifier

InChI=1S/C26H32Cl2O5/c1-14(2)16-9-7-15(3)8-10-20(27)24(4,5)33-17-11-18-21(19(29)12-17)23(31)25(6,28)26(32,13-16)22(18)30/h7,11-12,20,29,32H,8-10,13H2,1-6H3/b15-7-

InChI Key

OGKULKCQQIVNDI-CHHVJCJISA-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
Streptomyces	NPAtlas	22784372

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	4.81	ALOGPS
logP	6.26	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.26 m³·mol⁻¹	ChemAxon
Polarizability	50.95 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

Not Available

References

General References

Kaysser L, Bernhardt P, Nam SJ, Loesgen S, Ruby JG, Skewes-Cox P, Jensen PR, Fenical W, Moore BS: Merochlorins A-D, cyclic meroterpenoid antibiotics biosynthesized in divergent pathways with vanadium-dependent chloroperoxidases. J Am Chem Soc. 2012 Jul 25;134(29):11988-91. doi: 10.1021/ja305665f. Epub 2012 Jul 12. [PubMed:22784372 ]

Showing NP-Card for Merochlorin C (NP0010968)

MOL for NP0010968 (Merochlorin C)

3D MOL for NP0010968 (Merochlorin C)

3D SDF for NP0010968 (Merochlorin C)

3D-SDF for NP0010968 (Merochlorin C)

PDB for NP0010968 (Merochlorin C)

3D PDB for NP0010968 (Merochlorin C)

SMILES for NP0010968 (Merochlorin C)

INCHI for NP0010968 (Merochlorin C)

Structure for NP0010968 (Merochlorin C)

3D Structure for NP0010968 (Merochlorin C)