NP-MRD: Showing NP-Card for Cladoniamide A (NP0007867)

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Record Information

Version

2.0

Created at

2020-12-09 05:26:28 UTC

Updated at

2021-07-15 16:58:46 UTC

NP-MRD ID

NP0007867

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cladoniamide A

Provided By

NPAtlas

Description

Cladoniamide A is found in Streptomyces uncialis. Cladoniamide A was first documented in 2008 (PMID: 18646774). Based on a literature review very few articles have been published on cladoniamide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106043D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106043D          

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 11  6  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 13 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12N3C4=C([H])C([H])=C([H])C([H])=C4C(OC([H])([H])[H])=C3C3=C(C4=C([H])C(Cl)=C([H])C([H])=C4N3[H])[C@@]1(O[H])C(=O)N(C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H16ClN3O5/c1-25-19(27)21(29)15-12-9-10(23)7-8-13(12)24-16(15)17-18(31-2)11-5-3-4-6-14(11)26(17)22(21,30)20(25)28/h3-9,24,29-30H,1-2H3/t21-,22+/m1/s1

> <INCHI_KEY>
DHOZHQLTBYYIIG-YADHBBJMSA-N

> <FORMULA>
C22H16ClN3O5

> <MOLECULAR_WEIGHT>
437.84

> <EXACT_MASS>
437.0778483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93638062331773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S,15R)-7-chloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.4362019483333337

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.234986733952299

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.521116287361343

> <JCHEM_PKA_STRONGEST_BASIC>
-4.809854155263005

> <JCHEM_POLAR_SURFACE_AREA>
107.79000000000002

> <JCHEM_REFRACTIVITY>
110.94180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,15R)-7-chloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 52  0  0  0  0  0  0  0  0999 V2000
    1.7014    3.8513   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    2.5940   -1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    1.4892   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    0.7093   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.2604    0.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.1646    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -0.9101    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754   -0.5507    1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.5536    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    1.2961    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.9279    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.2671    1.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6208   -1.5386    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -2.5698    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -3.1174    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -3.0681    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -4.1057   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -2.3561    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.8826    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.9984    1.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6083   -0.6596    2.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    0.0218    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    0.8920   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.7727   -1.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527    1.4942   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    2.1056   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    1.6684   -1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    0.6006   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6597    0.0164   -0.9025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -0.0026   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    0.4123   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    4.5954   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    4.2049   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.7433    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.7520    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -1.1111    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    0.7961    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    2.1502   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -2.4465    2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -4.1017   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -3.9464   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -5.1079   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.2495    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    2.5159   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    2.9519   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    2.1502   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.8458    0.2614 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 11  3  1  0
 20 12  1  0
 31 22  1  0
 23  4  1  0
 31 25  1  0
 11  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 21 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 30 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.701   3.851  -0.701  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.938   2.594  -1.316  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.966   1.489  -0.484  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.860   0.709  -0.149  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.243  -0.260   0.658  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.591  -0.165   0.891  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.462  -0.910   1.645  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.775  -0.551   1.673  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.255   0.554   0.957  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.375   1.296   0.203  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.047   0.928   0.178  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.351  -1.267   1.121  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.621  -1.539   2.487  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.603  -2.570   0.429  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.706  -3.117   0.255  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.647  -3.068   0.006  0.00  0.00           N+0
HETATM   17  C   UNK     0      -0.879  -4.106  -1.002  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.649  -2.356   0.764  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.743  -2.883   1.105  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.098  -0.998   1.001  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.608  -0.660   2.299  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.476   0.022   0.034  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.537   0.892  -0.506  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.141   1.773  -1.338  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.453   1.494  -1.353  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.505   2.106  -2.043  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.801   1.668  -1.920  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.032   0.601  -1.087  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -6.660   0.016  -0.903  0.00  0.00          Cl+0
HETATM   30  C   UNK     0      -3.989  -0.003  -0.405  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.674   0.412  -0.507  0.00  0.00           C+0
HETATM   32  H   UNK     0       1.295   4.595  -1.409  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.660   4.205  -0.233  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.983   3.743   0.145  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.091  -1.752   2.191  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.503  -1.111   2.257  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.319   0.796   1.016  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.691   2.150  -0.364  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.314  -2.446   2.701  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.915  -4.102  -1.340  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.188  -3.946  -1.875  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.605  -5.108  -0.559  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.969   0.250   2.236  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.653   2.516  -1.856  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.332   2.952  -2.705  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.616   2.150  -2.462  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.183  -0.846   0.261  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10    3    6                                                  
CONECT   12    5   13   14   20                                             
CONECT   13   12   39                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   40   41   42                                             
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   12                                             
CONECT   21   20   43                                                       
CONECT   22   20   23   31                                                  
CONECT   23   22   24    4                                                  
CONECT   24   23   25   44                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28   46                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   47                                                  
CONECT   31   30   22   25                                                  
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   21                                                            
CONECT   44   24                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   30                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

RDKit          3D

47 52  0  0  0  0  0  0  0  0999 V2000
    1.7014    3.8513   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    2.5940   -1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    1.4892   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    0.7093   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.2604    0.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.1646    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -0.9101    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754   -0.5507    1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.5536    0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    1.2961    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.9279    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508   -1.2671    1.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6208   -1.5386    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -2.5698    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -3.1174    0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -3.0681    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -4.1057   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -2.3561    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427   -2.8826    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.9984    1.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6083   -0.6596    2.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    0.0218    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    0.8920   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.7727   -1.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527    1.4942   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    2.1056   -2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    1.6684   -1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318    0.6006   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6597    0.0164   -0.9025 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -0.0026   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    0.4123   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    4.5954   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    4.2049   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    3.7433    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -1.7520    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -1.1111    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    0.7961    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905    2.1502   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -2.4465    2.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -4.1017   -1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -3.9464   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -5.1079   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.2495    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    2.5159   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    2.9519   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    2.1502   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -0.8458    0.2614 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 11  3  1  0
 20 12  1  0
 31 22  1  0
 23  4  1  0
 31 25  1  0
 11  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 21 43  1  0
 24 44  1  0
 26 45  1  0
 27 46  1  0
 30 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₁₆ClN₃O₅

Average Mass

437.8400 Da

Monoisotopic Mass

437.07785 Da

IUPAC Name

(11S,15R)-7-chloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione

Traditional Name

(11S,15R)-7-chloro-11,15-dihydroxy-23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione

CAS Registry Number

Not Available

SMILES

COC1=C2N(C3=CC=CC=C13)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)C1=C2NC2=C1C=C(Cl)C=C2

InChI Identifier

InChI=1S/C22H16ClN3O5/c1-25-19(27)21(29)15-12-9-10(23)7-8-13(12)24-16(15)17-18(31-2)11-5-3-4-6-14(11)26(17)22(21,30)20(25)28/h3-9,24,29-30H,1-2H3/t21-,22+/m1/s1

InChI Key

DHOZHQLTBYYIIG-YADHBBJMSA-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 uncialis	NPAtlas	18646774

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	2.54	ALOGPS
logP	2.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.79 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	110.94 m³·mol⁻¹	ChemAxon
Polarizability	43.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011693

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34448988

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25053147

PDB ID

Not Available

ChEBI ID

84366

Good Scents ID

Not Available

References

General References

Williams DE, Davies J, Patrick BO, Bottriell H, Tarling T, Roberge M, Andersen RJ: Cladoniamides A-G, tryptophan-derived alkaloids produced in culture by Streptomyces uncialis. Org Lett. 2008 Aug 21;10(16):3501-4. doi: 10.1021/ol801274c. Epub 2008 Jul 23. [PubMed:18646774 ]

Showing NP-Card for Cladoniamide A (NP0007867)

MOL for NP0007867 (Cladoniamide A)

3D MOL for NP0007867 (Cladoniamide A)

3D SDF for NP0007867 (Cladoniamide A)

3D-SDF for NP0007867 (Cladoniamide A)

PDB for NP0007867 (Cladoniamide A)

3D PDB for NP0007867 (Cladoniamide A)

SMILES for NP0007867 (Cladoniamide A)

INCHI for NP0007867 (Cladoniamide A)

Structure for NP0007867 (Cladoniamide A)

3D Structure for NP0007867 (Cladoniamide A)