NP-MRD: Showing NP-Card for Cladoniamide E (NP0007871)

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Record Information

Version

2.0

Created at

2020-12-09 05:26:37 UTC

Updated at

2021-07-15 16:58:47 UTC

NP-MRD ID

NP0007871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cladoniamide E

Provided By

NPAtlas

Description

Cladoniamide E 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 E is found in Streptomyces uncialis. Based on a literature review very few articles have been published on Cladoniamide E.

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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M  END
> <DATABASE_ID>
NP0007871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(N2C3=C([H])C([H])=C(Cl)C([H])=C3C(OC([H])([H])[H])=C2C2=C(C3=C([H])C(Cl)=C([H])C([H])=C3N2[H])C1=O)C(=O)N([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H15Cl2N3O4/c1-24-20(28)21(29)19(27)15-11-7-9(22)3-5-13(11)25-16(15)17-18(30-2)12-8-10(23)4-6-14(12)26(17)21/h3-8,25,29H,1-2H3,(H,24,28)/t21-/m1/s1

> <INCHI_KEY>
YOJVEXXBEGGPCU-OAQYLSRUSA-N

> <FORMULA>
C21H15Cl2N3O4

> <MOLECULAR_WEIGHT>
444.27

> <EXACT_MASS>
443.0439614

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
44.898754290047606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R)-7,17-dichloro-12-hydroxy-20-methoxy-N-methyl-11-oxo-3,13-diazapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(20),2(10),4,6,8,14,16,18-octaene-12-carboxamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.564624764666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.407867982669002

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.253663833763827

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918445646837641

> <JCHEM_POLAR_SURFACE_AREA>
96.35

> <JCHEM_REFRACTIVITY>
112.1768

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R)-7,17-dichloro-12-hydroxy-20-methoxy-N-methyl-11-oxo-3,13-diazapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(20),2(10),4,6,8,14,16,18-octaene-12-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -3.3126    3.3931   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    2.8623   -0.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.8412   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    1.3166   -2.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.3787    0.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2176    2.1076    1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.7577   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    2.9931   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    0.8224    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -0.5024    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.1900    0.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.3894    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -0.6028   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.4979   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    1.7733   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    3.1479   -0.8500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    1.9434   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.8699   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -0.8563    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -2.1165    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -3.2737    0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -4.0338   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -1.9763    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -2.8742    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -2.4281    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -3.5343    1.7302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -1.0849    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -0.1666    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.6525    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.0100    0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    3.5521   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    4.3781   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    2.6896   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    3.2960    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    2.1076    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -2.2176    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -1.5975    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922    0.3579   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    2.9208   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -4.6085   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -4.7276   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -3.3612   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -3.9186    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.7760    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    0.8715    0.6345 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
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30  5  1  0
 18  9  1  0
 30 19  1  0
 18 12  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  6 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.313   3.393  -1.929  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.467   2.862  -0.873  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.538   1.841  -1.041  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.384   1.317  -2.151  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.728   1.379   0.101  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.218   2.108   1.236  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.666   1.758  -0.004  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.996   2.993  -0.131  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.750   0.822   0.025  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.480  -0.502   0.265  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.617  -1.190   0.250  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.667  -0.389   0.008  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.022  -0.603  -0.106  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.820   0.498  -0.369  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.321   1.773  -0.517  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       6.370   3.148  -0.850  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       3.939   1.943  -0.393  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.127   0.870  -0.134  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.066  -0.856   0.473  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.484  -2.116   0.790  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.284  -3.274   0.912  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.463  -4.034  -0.278  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.835  -1.976   0.943  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.835  -2.874   1.253  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.120  -2.428   1.340  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -5.416  -3.534   1.730  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      -4.392  -1.085   1.116  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.416  -0.167   0.805  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.121  -0.653   0.724  0.00  0.00           C+0
HETATM   30  N   UNK     0      -0.936   0.010   0.437  0.00  0.00           N+0
HETATM   31  H   UNK     0      -4.316   3.552  -1.482  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.962   4.378  -2.299  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.412   2.690  -2.781  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.583   3.296   0.079  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.534   2.108   1.947  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.673  -2.218   0.407  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.464  -1.597   0.004  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.892   0.358  -0.463  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.506   2.921  -0.501  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.403  -4.609  -0.225  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.397  -4.728  -0.406  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.536  -3.361  -1.168  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.623  -3.919   1.427  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.415  -0.776   1.194  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.620   0.872   0.635  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   30                                             
CONECT    6    5   35                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17    9   12                                                  
CONECT   19   10   20   30                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   40   41   42                                             
CONECT   23   20   24   29                                                  
CONECT   24   23   25   43                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   44                                                  
CONECT   28   27   29   45                                                  
CONECT   29   28   30   23                                                  
CONECT   30   29    5   19                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    6                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   24                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

RDKit          3D

45 49  0  0  0  0  0  0  0  0999 V2000
   -3.3126    3.3931   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4673    2.8623   -0.8726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    1.8412   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    1.3166   -2.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    1.3787    0.1011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2176    2.1076    1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    1.7577   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    2.9931   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503    0.8224    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799   -0.5024    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.1900    0.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.3894    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222   -0.6028   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203    0.4979   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    1.7733   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700    3.1479   -0.8500 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    1.9434   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1266    0.8699   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663   -0.8563    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -2.1165    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -3.2737    0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -4.0338   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -1.9763    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348   -2.8742    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -2.4281    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -3.5343    1.7302 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916   -1.0849    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -0.1666    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -0.6525    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.0100    0.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    3.5521   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    4.3781   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    2.6896   -2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    3.2960    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    2.1076    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -2.2176    0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -1.5975    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922    0.3579   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    2.9208   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -4.6085   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -4.7276   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -3.3612   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -3.9186    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4146   -0.7760    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196    0.8715    0.6345 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
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30  5  1  0
 18  9  1  0
 30 19  1  0
 18 12  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  6 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 27 44  1  0
 28 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₁₅Cl₂N₃O₄

Average Mass

444.2700 Da

Monoisotopic Mass

443.04396 Da

IUPAC Name

(12R)-7,17-dichloro-12-hydroxy-20-methoxy-N-methyl-11-oxo-3,13-diazapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(20),2(10),4,6,8,14,16,18-octaene-12-carboxamide

Traditional Name

(12R)-7,17-dichloro-12-hydroxy-20-methoxy-N-methyl-11-oxo-3,13-diazapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(20),2(10),4,6,8,14,16,18-octaene-12-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(=O)[C@@]1(O)N2C3=C(C=C(Cl)C=C3)C(OC)=C2C2=C(C3=C(N2)C=CC(Cl)=C3)C1=O

InChI Identifier

InChI=1S/C21H15Cl2N3O4/c1-24-20(28)21(29)19(27)15-11-7-9(22)3-5-13(11)25-16(15)17-18(30-2)12-8-10(23)4-6-14(12)26(17)21/h3-8,25,29H,1-2H3,(H,24,28)/t21-/m1/s1

InChI Key

YOJVEXXBEGGPCU-OAQYLSRUSA-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

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
Indole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Aryl halide
Acyloin
Benzenoid
Substituted pyrrole
Aryl chloride
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Alkanolamine
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary alcohol (CHEBI:84370 )
organochlorine compound (CHEBI:84370 )
organic heteropentacyclic compound (CHEBI:84370 )
carboxamide (CHEBI:84370 )
cladoniamide (CHEBI:84370 )

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	3.59	ALOGPS
logP	3.56	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.35 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	112.18 m³·mol⁻¹	ChemAxon
Polarizability	44.9 Å³	ChemAxon
Number of Rings	5	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

NPA002270

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34448992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25053149

PDB ID

Not Available

ChEBI ID

84370

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cladoniamide E (NP0007871)

MOL for NP0007871 (Cladoniamide E)

3D MOL for NP0007871 (Cladoniamide E)

3D SDF for NP0007871 (Cladoniamide E)

3D-SDF for NP0007871 (Cladoniamide E)

PDB for NP0007871 (Cladoniamide E)

3D PDB for NP0007871 (Cladoniamide E)

SMILES for NP0007871 (Cladoniamide E)

INCHI for NP0007871 (Cladoniamide E)

Structure for NP0007871 (Cladoniamide E)

3D Structure for NP0007871 (Cladoniamide E)