NP-MRD: Showing NP-Card for AB0022A (NP0003557)

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Record Information

Version

2.0

Created at

2020-12-09 00:46:34 UTC

Updated at

2021-07-15 16:46:44 UTC

NP-MRD ID

NP0003557

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AB0022A

Provided By

NPAtlas

Description

AB0022A is found in Dictyostelium purpureum. AB0022A was first documented in 2000 (PMID: 11099230). Based on a literature review very few articles have been published on 1-{6,10,12-trichloro-3,13-dihydroxy-5,11-dimethoxy-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),2(7),3,5,9,11-hexaen-4-yl}hexan-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117483D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117483D          

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 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28  8  1  0  0  0  0
 27 14  1  0  0  0  0
 26 16  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 25 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(OC3=C(Cl)C(OC([H])([H])[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C23)=C(Cl)C(OC([H])([H])[H])=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H19Cl3O6/c1-4-5-6-7-8(24)9-15(25)10-11-16(26)12(21)20(28-3)14(23)19(11)29-18(10)13(22)17(9)27-2/h25-26H,4-7H2,1-3H3

> <INCHI_KEY>
HANVBLRSGDIVGE-UHFFFAOYSA-N

> <FORMULA>
C20H19Cl3O6

> <MOLECULAR_WEIGHT>
461.72

> <EXACT_MASS>
460.0247214

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
46.31585674852475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{6,10,12-trichloro-3,13-dihydroxy-5,11-dimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}hexan-1-one

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.2827973120000005

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.784062605036267

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.671334219965965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.892164740730569

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
111.36209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{6,10,12-trichloro-3,13-dihydroxy-5,11-dimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}hexan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -7.2956    0.5393   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    0.9181   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.2404    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    0.1747    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.6619   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.0083    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    2.0520    0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    0.3162   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.7943   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.4157   -1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.5481   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.4558   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -2.8877   -2.2853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.9688   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -1.4030   -0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -0.6220   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -0.6984    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336   -1.9616   -0.6971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.2629    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430    0.1816    1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    0.8426    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    1.2591    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770    2.4535    2.4367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    1.3343    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.3415    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    0.3734    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    0.1451    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    0.8250    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.8957    1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0279    0.7545   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866   -0.5148   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    1.2390   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    1.2179   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366    1.7682    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -1.1030   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394   -0.6108    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862    1.0916    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -0.6040    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    1.6793   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    0.0660   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -3.2898   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.2940   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -3.0452   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    1.7486    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.1700   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7296    1.1556   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.0238    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.5862    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 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  2  0
 28 29  1  0
 28  8  1  0
 27 14  1  0
 26 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 25 47  1  0
 29 48  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      -7.296   0.539  -0.843  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.890   0.918  -0.395  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.185  -0.240   0.240  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.819   0.175   0.692  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.992   0.662  -0.478  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.669   1.008   0.046  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.591   2.052   0.803  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.439   0.316  -0.193  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.393  -0.794  -0.984  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.495  -1.416  -1.601  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.124  -2.548  -0.981  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.818  -1.456  -1.258  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       0.852  -2.888  -2.285  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       1.976  -0.969  -0.712  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.233  -1.403  -0.814  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.002  -0.622  -0.120  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.381  -0.698   0.057  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       6.334  -1.962  -0.697  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       5.962   0.263   0.850  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.343   0.182   1.023  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.231   0.843   0.141  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.209   1.259   1.444  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       5.977   2.454   2.437  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       3.822   1.334   1.265  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.132   2.341   1.877  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.242   0.373   0.471  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.932   0.145   0.086  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.765   0.825   0.380  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.748   1.896   1.152  0.00  0.00           O+0
HETATM   30  H   UNK     0      -8.028   0.755  -0.037  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.387  -0.515  -1.118  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.524   1.239  -1.693  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.299   1.218  -1.308  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.937   1.768   0.309  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.077  -1.103  -0.468  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.739  -0.611   1.146  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.986   1.092   1.341  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.298  -0.604   1.277  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.467   1.679  -0.798  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.973   0.066  -1.358  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.400  -3.290  -1.778  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.005  -2.294  -0.379  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.318  -3.045  -0.380  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.680   1.749   0.580  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.085   0.170  -0.146  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.730   1.156  -0.818  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.582   3.024   2.449  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.297   2.586   1.577  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6   39   40                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   41   42   43                                             
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   44   45   46                                             
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   47                                                       
CONECT   26   24   27   16                                                  
CONECT   27   26   28   14                                                  
CONECT   28   27   29    8                                                  
CONECT   29   28   48                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   25                                                            
CONECT   48   29                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
   -7.2956    0.5393   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    0.9181   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846   -0.2404    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    0.1747    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    0.6619   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    1.0083    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    2.0520    0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    0.3162   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926   -0.7943   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.4157   -1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245   -2.5481   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -1.4558   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -2.8877   -2.2853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.9688   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -1.4030   -0.8141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -0.6220   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807   -0.6984    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336   -1.9616   -0.6971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9622    0.2629    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430    0.1816    1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307    0.8426    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    1.2591    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770    2.4535    2.4367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8221    1.3343    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    2.3415    1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    0.3734    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315    0.1451    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    0.8250    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.8957    1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0279    0.7545   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866   -0.5148   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    1.2390   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    1.2179   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366    1.7682    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -1.1030   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394   -0.6108    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862    1.0916    1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -0.6040    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    1.6793   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    0.0660   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004   -3.2898   -1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -2.2940   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -3.0452   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    1.7486    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.1700   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7296    1.1556   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.0238    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.5862    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 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  2  0
 28 29  1  0
 28  8  1  0
 27 14  1  0
 26 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 25 47  1  0
 29 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,9-Dihydroxy-3,7-dimethoxy-2-hexanoyl-4,6,8-trichlorodibenzofuran	MeSH

Chemical Formula

C₂₀H₁₉Cl₃O₆

Average Mass

461.7200 Da

Monoisotopic Mass

460.02472 Da

IUPAC Name

1-{6,10,12-trichloro-3,13-dihydroxy-5,11-dimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}hexan-1-one

Traditional Name

1-{6,10,12-trichloro-3,13-dihydroxy-5,11-dimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}hexan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C1=C(O)C2=C(OC3=C2C(O)=C(Cl)C(OC)=C3Cl)C(Cl)=C1OC

InChI Identifier

InChI=1S/C20H19Cl3O6/c1-4-5-6-7-8(24)9-15(25)10-11-16(26)12(21)20(28-3)14(23)19(11)29-18(10)13(22)17(9)27-2/h25-26H,4-7H2,1-3H3

InChI Key

HANVBLRSGDIVGE-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dictyostelium purpureum	NPAtlas	11099230

Species Where Detected

Species Name	Source	Reference
Dictyostelium purpureum K1001	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polychlorinated dibenzofurans. These are organic compounds containing two or more chlorine atoms attached to a dibenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Polychlorinated dibenzofurans

Alternative Parents

Substituents

Polychlorinated dibenzofuran
Butyrophenone
Anisole
2-halophenol
4-halophenol
Phenol ether
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Phenol
Aryl chloride
Aryl halide
Benzenoid
Furan
Vinylogous acid
Heteroaromatic compound
Ketone
Oxacycle
Ether
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.66	ALOGPS
logP	6.28	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.36 m³·mol⁻¹	ChemAxon
Polarizability	46.32 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA009943

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015668

Chemspider ID

8044631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9868940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sawada T, Aono M, Asakawa S, Ito A, Awano K: Structure determination and total synthesis of a novel antibacterial substance, AB0022A, produced by a cellular slime mold. J Antibiot (Tokyo). 2000 Sep;53(9):959-66. doi: 10.7164/antibiotics.53.959. [PubMed:11099230 ]

Showing NP-Card for AB0022A (NP0003557)

MOL for NP0003557 (AB0022A)

3D MOL for NP0003557 (AB0022A)

3D SDF for NP0003557 (AB0022A)

3D-SDF for NP0003557 (AB0022A)

PDB for NP0003557 (AB0022A)

3D PDB for NP0003557 (AB0022A)

SMILES for NP0003557 (AB0022A)

INCHI for NP0003557 (AB0022A)

Structure for NP0003557 (AB0022A)

3D Structure for NP0003557 (AB0022A)