NP-MRD: Showing NP-Card for Chlorocyclinone A (NP0007427)

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Record Information

Version

2.0

Created at

2020-12-09 04:18:32 UTC

Updated at

2021-07-15 16:57:33 UTC

NP-MRD ID

NP0007427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorocyclinone A

Provided By

NPAtlas

Description

Chlorocyclinone A is found in Streptomyces. Chlorocyclinone A was first documented in 2012 (PMID: 23078087). Based on a literature review very few articles have been published on CHLOROCYCLINONE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118403D          

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    3.8234    3.3563    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12  3  1  0  0  0  0
 30 16  1  0  0  0  0
 31 10  1  0  0  0  0
 29 20  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
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 13 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C(=C(C([H])=C3C(=O)C2=C2C(=C1[H])C([H])=C(C(Cl)=C2OC([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H19ClO7/c1-5-11-12(24(30)32-4)8-13-16(20(11)27)22(29)17-14(26)7-10-6-9(2)19(25)23(31-3)15(10)18(17)21(13)28/h6-8,26-27H,5H2,1-4H3

> <INCHI_KEY>
NFJVYTZFJNVKBA-UHFFFAOYSA-N

> <FORMULA>
C24H19ClO7

> <MOLECULAR_WEIGHT>
454.86

> <EXACT_MASS>
454.0819307

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
47.09618177516239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-chloro-9-ethyl-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
6.522314006333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.514384094840675

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7859596390611685

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902404902184908

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
119.53969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-chloro-9-ethyl-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxotetraphene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -5.3984   -1.9688    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -0.5565    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.3132    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.9455   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    2.0561   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    3.1903   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    1.8978   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    3.0129   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.2151   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.2324   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -1.0256    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -1.3222    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -2.5479    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -2.0721    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -3.2444    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -1.8086    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -2.8600    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -4.1406    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -2.5905    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.3380    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -1.1174    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    0.1147   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    0.2945   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    1.1611   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    2.7224   -0.7797 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.9807   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    2.1518   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    3.0738    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.2476    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -0.5006    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.5476   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    1.6957   -0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5429   -1.9354    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -2.7157   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -2.2069    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    0.1028    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139   -0.3181   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805    3.2032   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    3.9378   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    2.7841   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    2.2273   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -3.4096    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -4.5907    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -3.4302    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600   -1.9740    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    0.5528    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6184   -0.6788   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104    1.1193   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    2.4394    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    3.8976    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    3.3563    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 12  3  1  0
 30 16  1  0
 31 10  1  0
 29 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  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      -5.398  -1.969   0.513  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.994  -0.557   0.183  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.542  -0.313   0.119  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.097   0.946  -0.182  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.996   2.056  -0.444  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.485   3.190  -0.715  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.358   1.898  -0.403  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.187   3.013  -0.666  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.732   1.215  -0.250  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.811   0.232  -0.019  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.232  -1.026   0.282  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.595  -1.322   0.357  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.085  -2.548   0.650  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.277  -2.072   0.527  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.618  -3.244   0.804  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.158  -1.809   0.463  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.036  -2.860   0.620  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.708  -4.141   0.911  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.395  -2.591   0.467  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.830  -1.338   0.182  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.183  -1.117   0.030  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.690   0.115  -0.258  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.170   0.295  -0.419  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.819   1.161  -0.394  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       5.488   2.722  -0.780  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       3.426   0.981  -0.245  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.726   2.152  -0.385  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.772   3.074   0.781  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.956  -0.248   0.023  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.589  -0.501   0.158  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.641   0.548  -0.096  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.898   1.696  -0.389  0.00  0.00           O+0
HETATM   33  H   UNK     0      -6.543  -1.935   0.517  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.163  -2.716  -0.246  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.146  -2.207   1.543  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.441   0.103   0.958  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.414  -0.318  -0.830  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.281   3.203  -1.768  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.771   3.938  -0.227  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.184   2.784  -0.238  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.376   2.227  -0.492  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.716  -3.410   0.854  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.900  -4.591   1.067  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.112  -3.430   0.586  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.860  -1.974   0.150  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.634   0.553   0.575  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.618  -0.679  -0.720  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.410   1.119  -1.100  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.488   2.439   1.634  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.110   3.898   0.569  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.823   3.356   0.959  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36   37                                             
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7   38   39   40                                             
CONECT    9    4   10   41                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13    3                                                  
CONECT   13   12   42                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   30                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   43                                                       
CONECT   19   17   20   44                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   46   47   48                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   49   50   51                                             
CONECT   29   26   30   20                                                  
CONECT   30   29   31   16                                                  
CONECT   31   30   32   10                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   13                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   28                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
   -5.3984   -1.9688    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -0.5565    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.3132    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974    0.9455   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    2.0561   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851    3.1903   -0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    1.8978   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    3.0129   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.2151   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.2324   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -1.0256    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -1.3222    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -2.5479    0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772   -2.0721    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -3.2444    0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -1.8086    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -2.8600    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -4.1406    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948   -2.5905    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.3380    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -1.1174    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6902    0.1147   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    0.2945   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    1.1611   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    2.7224   -0.7797 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    0.9807   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    2.1518   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7721    3.0738    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.2476    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -0.5006    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.5476   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    1.6957   -0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5429   -1.9354    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -2.7157   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -2.2069    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4408    0.1028    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139   -0.3181   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2805    3.2032   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    3.9378   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    2.7841   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    2.2273   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -3.4096    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -4.5907    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -3.4302    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600   -1.9740    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    0.5528    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6184   -0.6788   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104    1.1193   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    2.4394    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    3.8976    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    3.3563    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 12  3  1  0
 30 16  1  0
 31 10  1  0
 29 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
Methyl 2-chloro-9-ethyl-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylic acid	Generator

Chemical Formula

C₂₄H₁₉ClO₇

Average Mass

454.8600 Da

Monoisotopic Mass

454.08193 Da

IUPAC Name

methyl 2-chloro-9-ethyl-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate

Traditional Name

methyl 2-chloro-9-ethyl-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxotetraphene-10-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1=C(C=C2C(=O)C3=C(C(O)=CC4=CC(C)=C(Cl)C(OC)=C34)C(=O)C2=C1O)C(=O)OC

InChI Identifier

InChI=1S/C24H19ClO7/c1-5-11-12(24(30)32-4)8-13-16(20(11)27)22(29)17-14(26)7-10-6-9(2)19(25)23(31-3)15(10)18(17)21(13)28/h6-8,26-27H,5H2,1-4H3

InChI Key

NFJVYTZFJNVKBA-UHFFFAOYSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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	18044841

Species Where Detected

Species Name	Source	Reference
Streptomyces sp.DSM17045	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
Anthracene carboxylic acid or derivatives
Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Phenanthrol
Anthracene
Phenanthrene
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Chloronaphthalene
2-naphthol
Anisole
Aryl ketone
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl chloride
Benzenoid
Aryl halide
Vinylogous acid
Methyl ester
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.38	ALOGPS
logP	6.52	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.54 m³·mol⁻¹	ChemAxon
Polarizability	47.1 Å³	ChemAxon
Number of Rings	4	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

NPA002361

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038752

Chemspider ID

23311524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Karmakar R, Mal D: Total synthesis of chlorocyclinone A, a PPAR-gamma antagonist. J Org Chem. 2012 Nov 16;77(22):10235-48. doi: 10.1021/jo301712b. Epub 2012 Nov 2. [PubMed:23078087 ]

Showing NP-Card for Chlorocyclinone A (NP0007427)

MOL for NP0007427 (Chlorocyclinone A)

3D MOL for NP0007427 (Chlorocyclinone A)

3D SDF for NP0007427 (Chlorocyclinone A)

3D-SDF for NP0007427 (Chlorocyclinone A)

PDB for NP0007427 (Chlorocyclinone A)

3D PDB for NP0007427 (Chlorocyclinone A)

SMILES for NP0007427 (Chlorocyclinone A)

INCHI for NP0007427 (Chlorocyclinone A)

Structure for NP0007427 (Chlorocyclinone A)

3D Structure for NP0007427 (Chlorocyclinone A)