NP-MRD: Showing NP-Card for Cladoniamide B (NP0007868)

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Record Information

Version

2.0

Created at

2020-12-09 05:26:31 UTC

Updated at

2021-07-15 16:58:46 UTC

NP-MRD ID

NP0007868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cladoniamide B

Provided By

NPAtlas

Description

Cladoniamide B belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Cladoniamide B is found in Cladonia uncialis and Streptomyces uncialis. Cladoniamide B was first documented in 2011 (PMID: 21876764). Based on a literature review very few articles have been published on Cladoniamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106043D          

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M  END

     RDKit          3D

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  Mrv1652306242106043D          

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 21 13  1  0  0  0  0
 32 23  1  0  0  0  0
 24  4  1  0  0  0  0
 32 26  1  0  0  0  0
 12  6  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
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 11 38  1  0  0  0  0
 14 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 22 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12N3C4=C([H])C([H])=C(Cl)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/C22H15Cl2N3O5/c1-26-19(28)21(30)15-11-7-9(23)3-5-13(11)25-16(15)17-18(32-2)12-8-10(24)4-6-14(12)27(17)22(21,31)20(26)29/h3-8,25,30-31H,1-2H3/t21-,22+/m1/s1

> <INCHI_KEY>
BCFVHVKRKHBTGK-YADHBBJMSA-N

> <FORMULA>
C22H15Cl2N3O5

> <MOLECULAR_WEIGHT>
472.28

> <EXACT_MASS>
471.038876

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
46.396365513287186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S,15R)-7,20-dichloro-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>
2.87

> <JCHEM_LOGP>
3.0402466246666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.23499379437539

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.521118478941888

> <JCHEM_PKA_STRONGEST_BASIC>
-4.809852019409415

> <JCHEM_POLAR_SURFACE_AREA>
107.79000000000002

> <JCHEM_REFRACTIVITY>
115.7466

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,15R)-7,20-dichloro-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
   -2.0200    3.4101    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    2.9240   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    1.5474   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.7138   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -0.5388   -0.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.5210   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   -1.5052   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -1.1732   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    0.1354   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    0.5706   -1.1463 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    1.1333   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.7753   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -1.6852   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6964   -2.5673   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -2.3801    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -2.7855    1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -2.4977    1.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -2.7356    2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -2.3398    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -2.9171    0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -1.4206   -0.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6459   -1.8130   -1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -0.0543   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.0093   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    2.1383   -0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    1.8832   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    2.7421    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    2.2615    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.9249   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    0.2962   -0.0418 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    0.0690   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.5034   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    4.2675    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    2.6361    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    3.7170    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -2.5274   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -1.9155   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    2.1755   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -2.3111   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -3.2910    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -3.3279    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.7578    3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -2.6090   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    3.0860   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    3.8162    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    2.9012    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.9630   -0.3726 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
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 12  3  1  0
 21 13  1  0
 32 23  1  0
 24  4  1  0
 32 26  1  0
 12  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 22 43  1  0
 25 44  1  0
 27 45  1  0
 28 46  1  0
 31 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      -2.020   3.410   1.037  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.877   2.924  -0.293  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.863   1.547  -0.458  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.765   0.714  -0.440  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.204  -0.539  -0.636  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.550  -0.521  -0.782  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.501  -1.505  -1.010  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.833  -1.173  -1.120  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.250   0.135  -1.007  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -6.957   0.571  -1.146  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -4.339   1.133  -0.782  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.001   0.775  -0.675  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.336  -1.685  -0.629  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.696  -2.567  -1.642  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.620  -2.380   0.681  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.715  -2.785   1.107  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.613  -2.498   1.370  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.794  -2.736   2.805  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.659  -2.340   0.395  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.775  -2.917   0.496  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.117  -1.421  -0.636  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.646  -1.813  -1.888  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.543  -0.054  -0.401  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.648   1.009  -0.309  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.344   2.138  -0.106  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.644   1.883  -0.059  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.703   2.742   0.123  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.975   2.261   0.129  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.167   0.925  -0.047  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       6.789   0.296  -0.042  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       4.099   0.069  -0.229  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.801   0.503  -0.243  0.00  0.00           C+0
HETATM   33  H   UNK     0      -1.320   4.268   1.203  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.773   2.636   1.775  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.084   3.717   1.149  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.244  -2.527  -1.112  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.608  -1.916  -1.298  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.617   2.176  -0.687  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.248  -2.311  -2.501  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.702  -3.291   3.031  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.083  -3.328   3.151  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.720  -1.758   3.364  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.227  -2.609  -1.791  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.875   3.086  -0.004  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.524   3.816   0.263  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.819   2.901   0.268  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.317  -0.963  -0.373  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   24                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   38                                                  
CONECT   12   11    3    6                                                  
CONECT   13    5   14   15   21                                             
CONECT   14   13   39                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   40   41   42                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   13                                             
CONECT   22   21   43                                                       
CONECT   23   21   24   32                                                  
CONECT   24   23   25    4                                                  
CONECT   25   24   26   44                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   45                                                  
CONECT   28   27   29   46                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   47                                                  
CONECT   32   31   23   26                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38   11                                                            
CONECT   39   14                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   22                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   31                                                            
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
   -2.0200    3.4101    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    2.9240   -0.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    1.5474   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.7138   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043   -0.5388   -0.6362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496   -0.5210   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   -1.5052   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8328   -1.1732   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    0.1354   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    0.5706   -1.1463 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    1.1333   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.7753   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -1.6852   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6964   -2.5673   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -2.3801    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -2.7855    1.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133   -2.4977    1.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -2.7356    2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -2.3398    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -2.9171    0.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165   -1.4206   -0.6358 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6459   -1.8130   -1.8882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -0.0543   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.0093   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    2.1383   -0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    1.8832   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025    2.7421    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752    2.2615    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.9249   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887    0.2962   -0.0418 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0992    0.0690   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.5034   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    4.2675    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725    2.6361    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    3.7170    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -2.5274   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -1.9155   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    2.1755   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475   -2.3111   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -3.2910    3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -3.3279    3.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.7578    3.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -2.6090   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    3.0860   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    3.8162    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    2.9012    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3169   -0.9630   -0.3726 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
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 12  3  1  0
 21 13  1  0
 32 23  1  0
 24  4  1  0
 32 26  1  0
 12  6  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 22 43  1  0
 25 44  1  0
 27 45  1  0
 28 46  1  0
 31 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₁₅Cl₂N₃O₅

Average Mass

472.2800 Da

Monoisotopic Mass

471.03888 Da

IUPAC Name

(11S,15R)-7,20-dichloro-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)-7,20-dichloro-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=C1C=C(Cl)C=C3)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)C1=C2NC2=C1C=C(Cl)C=C2

InChI Identifier

InChI=1S/C22H15Cl2N3O5/c1-26-19(28)21(30)15-11-7-9(23)3-5-13(11)25-16(15)17-18(32-2)12-8-10(24)4-6-14(12)27(17)22(21,31)20(26)29/h3-8,25,30-31H,1-2H3/t21-,22+/m1/s1

InChI Key

BCFVHVKRKHBTGK-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
Cladonia uncialis	LOTUS Database	35616633
Streptomyces uncialis	NPAtlas	18646774

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Indole
Alkyl aryl ether
Aryl chloride
Aryl halide
Carboxylic acid imide, n-substituted
Pyrrolidone
Benzenoid
N-alkylpyrrolidine
2-pyrrolidone
Substituted pyrrole
Carboxylic acid imide
Tertiary alcohol
Dicarboximide
Pyrrolidine
Pyrrole
Heteroaromatic compound
Lactam
Alkanolamine
Carboxylic acid derivative
Azacycle
Ether
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:84367 )
dicarboximide (CHEBI:84367 )
organochlorine compound (CHEBI:84367 )
organic heterohexacyclic compound (CHEBI:84367 )
diol (CHEBI:84367 )
cladoniamide (CHEBI:84367 )

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	2.87	ALOGPS
logP	3.04	ChemAxon
logS	-4.8	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	115.75 m³·mol⁻¹	ChemAxon
Polarizability	46.4 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

NPA003322

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34448989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25053151

PDB ID

Not Available

ChEBI ID

84367

Good Scents ID

Not Available

References

General References

Ryan KS: Biosynthetic gene cluster for the cladoniamides, bis-indoles with a rearranged scaffold. PLoS One. 2011;6(8):e23694. doi: 10.1371/journal.pone.0023694. Epub 2011 Aug 18. [PubMed:21876764 ]

Showing NP-Card for Cladoniamide B (NP0007868)

MOL for NP0007868 (Cladoniamide B)

3D MOL for NP0007868 (Cladoniamide B)

3D SDF for NP0007868 (Cladoniamide B)

3D-SDF for NP0007868 (Cladoniamide B)

PDB for NP0007868 (Cladoniamide B)

3D PDB for NP0007868 (Cladoniamide B)

SMILES for NP0007868 (Cladoniamide B)

INCHI for NP0007868 (Cladoniamide B)

Structure for NP0007868 (Cladoniamide B)

3D Structure for NP0007868 (Cladoniamide B)