NP-MRD: Showing NP-Card for Barbamide (NP0023205)

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Record Information

Version

1.0

Created at

2021-01-06 08:19:07 UTC

Updated at

2021-07-15 17:41:07 UTC

NP-MRD ID

NP0023205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Barbamide

Provided By

NPAtlas

Description

Barbamide is found in Lyngbya majuscula. It was first documented in 1996 (PMID: 8699186). Based on a literature review very few articles have been published on CHEMBL518557.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105403D          

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     RDKit          3D

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M  END


  Mrv1652306242105403D          

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 16 11  1  0  0  0  0
 21 17  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  4 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  6  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  6  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(=O)N(C([H])([H])[H])[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])=C(/OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1

> <INCHI_KEY>
UGNRFJOMRFTXSQ-DTQAZKPQSA-N

> <FORMULA>
C20H23Cl3N2O2S

> <MOLECULAR_WEIGHT>
461.83

> <EXACT_MASS>
460.0545823

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08400929433749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.601098328666666

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.112563078703328

> <JCHEM_POLAR_SURFACE_AREA>
42.43

> <JCHEM_REFRACTIVITY>
118.75179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barbamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.2088    3.1597    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    2.2242   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.9092   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.4628    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -0.8569    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -1.7248    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.2694    0.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -2.6061    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -0.4206    0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3566   -1.1690   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.3598   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.4817   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    1.2156   -2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    1.1129   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    0.2798   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -0.4447   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.2372    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -1.1179    2.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -0.7467    3.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    0.5848    3.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    1.2285    2.0729 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    0.1547    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -0.3944   -0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7711   -1.1302   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.5194   -1.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1702    1.4779   -2.7781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    1.5656   -0.9728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -0.5042   -2.9127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    2.8864    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    4.1894   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    3.2425    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    1.1922   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -3.3099    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.8568    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -2.7963    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.5785   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -2.1072   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.4594   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.5964   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    1.8832   -3.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405    1.6745   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    0.2015   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -1.0995    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -1.4661    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.0780    4.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.6285    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.8583    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -1.2141   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -0.3524    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -1.7891   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.6964    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
 16 11  1  0
 21 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  6
 24 49  1  0
 24 50  1  0
 24 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.209   3.160   0.409  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.788   2.224  -0.569  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.576   0.909  -0.088  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.340   0.463   0.013  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.959  -0.857   0.483  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.804  -1.725   0.836  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.393  -1.269   0.579  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.678  -2.606   1.060  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.490  -0.421   0.220  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.357  -1.169  -0.779  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.518  -0.360  -1.210  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.474   0.482  -2.297  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.591   1.216  -2.654  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.768   1.113  -1.922  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.817   0.280  -0.842  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.690  -0.445  -0.502  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.338  -0.237   1.460  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.753  -1.118   2.351  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.478  -0.747   3.351  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.798   0.585   3.450  0.00  0.00           C+0
HETATM   21  S   UNK     0      -3.019   1.228   2.073  0.00  0.00           S+0
HETATM   22  C   UNK     0       3.756   0.155   0.269  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.617  -0.394  -0.805  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.771  -1.130  -0.091  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.244   0.519  -1.775  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       4.170   1.478  -2.778  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0       6.450   1.566  -0.973  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       6.205  -0.504  -2.913  0.00  0.00          Cl+0
HETATM   29  H   UNK     0       4.159   2.886   0.888  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.240   4.189  -0.035  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.459   3.243   1.244  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.581   1.192  -0.298  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.260  -3.310   0.281  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.724  -2.857   1.167  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.182  -2.796   2.040  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.232   0.579  -0.144  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.768  -2.107  -0.365  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.762  -1.459  -1.672  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.582   0.596  -2.899  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.578   1.883  -3.506  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.641   1.675  -2.186  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.725   0.202  -0.279  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.777  -1.099   0.371  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.843  -1.466   4.118  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.404   1.078   4.232  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.557  -0.629   1.009  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.484   0.858   0.867  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.086  -1.214  -1.363  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.500  -0.352   0.237  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.270  -1.789  -0.830  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.414  -1.696   0.770  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7   33   34   35                                             
CONECT    9    7   10   17   36                                             
CONECT   10    9   11   37   38                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   15   11   43                                                  
CONECT   17    9   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   17                                                       
CONECT   22    3   23   46   47                                             
CONECT   23   22   24   25   48                                             
CONECT   24   23   49   50   51                                             
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

RDKit          3D

51 52  0  0  0  0  0  0  0  0999 V2000
    3.2088    3.1597    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    2.2242   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    0.9092   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.4628    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -0.8569    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -1.7248    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932   -1.2694    0.5792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -2.6061    1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -0.4206    0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3566   -1.1690   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.3598   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.4817   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    1.2156   -2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    1.1129   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    0.2798   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900   -0.4447   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378   -0.2372    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -1.1179    2.3506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -0.7467    3.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976    0.5848    3.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186    1.2285    2.0729 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    0.1547    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -0.3944   -0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7711   -1.1302   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    0.5194   -1.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1702    1.4779   -2.7781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4503    1.5656   -0.9728 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -0.5042   -2.9127 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    2.8864    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    4.1894   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    3.2425    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    1.1922   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -3.3099    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.8568    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -2.7963    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    0.5785   -0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -2.1072   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.4594   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    0.5964   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5778    1.8832   -3.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6405    1.6745   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    0.2015   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7765   -1.0995    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432   -1.4661    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    1.0780    4.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574   -0.6285    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.8583    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863   -1.2141   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5002   -0.3524    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -1.7891   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.6964    0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
 16 11  1  0
 21 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  6
 24 49  1  0
 24 50  1  0
 24 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₃Cl₃N₂O₂S

Average Mass

461.8300 Da

Monoisotopic Mass

460.05458 Da

IUPAC Name

(2E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide

Traditional Name

barbamide

CAS Registry Number

Not Available

SMILES

CO\C(CC(C)C(Cl)(Cl)Cl)=C\C(=O)N(C)C(CC1=CC=CC=C1)C1=NC=CS1

InChI Identifier

InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+

InChI Key

UGNRFJOMRFTXSQ-DTQAZKPQSA-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
Lyngbya majuscula	NPAtlas	8699186

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	5.23	ALOGPS
logP	4.6	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	2.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.75 m³·mol⁻¹	ChemAxon
Polarizability	46.08 Å³	ChemAxon
Number of Rings	2	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

NPA018714

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8870679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10695334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Orjala J, Gerwick WH: Barbamide, a chlorinated metabolite with molluscicidal activity from the Caribbean cyanobacterium Lyngbya majuscula. J Nat Prod. 1996 Apr;59(4):427-30. doi: 10.1021/np960085a. [PubMed:8699186 ]

Showing NP-Card for Barbamide (NP0023205)

MOL for NP0023205 (Barbamide)

3D MOL for NP0023205 (Barbamide)

3D SDF for NP0023205 (Barbamide)

3D-SDF for NP0023205 (Barbamide)

PDB for NP0023205 (Barbamide)

3D PDB for NP0023205 (Barbamide)

SMILES for NP0023205 (Barbamide)

INCHI for NP0023205 (Barbamide)

Structure for NP0023205 (Barbamide)

3D Structure for NP0023205 (Barbamide)