NP-MRD: Showing NP-Card for Sesquibastadin A (NP0043970)

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Record Information

Version

1.0

Created at

2021-06-22 17:43:21 UTC

Updated at

2021-06-22 17:43:22 UTC

NP-MRD ID

NP0043970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sesquibastadin A

Description

Sesquibastadin A is found in Ianthella basta. It was first documented in 2013 (PMID: 23249297).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119432D          

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M  END

NP0043970
     RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306222119432D          

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M  END
> <DATABASE_ID>
NP0043970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON=C(CC1=CC(Br)=C(O)C(OC2=CC=C(CCNC(=O)C(CC3=CC(Br)=C(O)C(=C3)C3=CC(CC(=NO)C(=O)NCCC4=CC(Br)=C(O)C=C4)=CC(Br)=C3O)=NO)C=C2Br)=C1)C(=O)NCCC1=CC(Br)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C51H44Br6N6O12/c52-33-15-25(1-4-42(33)64)7-10-58-49(69)39(61-72)21-28-13-31(46(66)36(55)18-28)32-14-29(19-37(56)47(32)67)22-40(62-73)50(70)60-12-9-27-3-6-44(35(54)17-27)75-45-24-30(20-38(57)48(45)68)23-41(63-74)51(71)59-11-8-26-2-5-43(65)34(53)16-26/h1-6,13-20,24,64-68,72-74H,7-12,21-23H2,(H,58,69)(H,59,71)(H,60,70)

> <INCHI_KEY>
VRWFLNVDDMVVDA-UHFFFAOYSA-N

> <FORMULA>
C51H44Br6N6O12

> <MOLECULAR_WEIGHT>
1412.367

> <EXACT_MASS>
1405.811749

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
118.96837324963874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{3-bromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}ethyl)-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(N-hydroxyimino)propanamide

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
12.314394056666666

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
6.132627310158558

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6723600039485245

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6780793341467986

> <JCHEM_POLAR_SURFACE_AREA>
295.45

> <JCHEM_REFRACTIVITY>
302.7617

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{3-bromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}ethyl)-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(N-hydroxyimino)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043970
     RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       8.002 -12.320   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.334 -20.790   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0       4.001 -28.490   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334 -30.030   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000 -27.720   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334 -30.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667 -32.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334 -33.110   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       0.000 -32.340   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       1.334 -33.110   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334 -34.650   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667 -35.420   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       0.000 -35.420   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       0.000 -36.960   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334 -37.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334 -39.270   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667 -40.040   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667 -41.580   0.000  0.00  0.00           C+0
HETATM   47 Br   UNK     0       4.001 -42.350   0.000  0.00  0.00          Br+0
HETATM   48  C   UNK     0       1.334 -42.350   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334 -43.890   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.000 -41.580   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.000 -40.040   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001 -30.030   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.001 -28.490   0.000  0.00  0.00           C+0
HETATM   54 Br   UNK     0      -5.335 -27.720   0.000  0.00  0.00          Br+0
HETATM   55  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -1.334 -23.870   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   61 Br   UNK     0       0.000 -13.860   0.000  0.00  0.00          Br+0
HETATM   62  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   65  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   71 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   72  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   62                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   60                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   59                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   57                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   24                                                       
CONECT   32   30   33   55                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   44                                                       
CONECT   52   34   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   32   56                                                  
CONECT   56   55                                                            
CONECT   57   22   58                                                       
CONECT   58   57                                                            
CONECT   59   16   60                                                       
CONECT   60   59   13   61                                                  
CONECT   61   60                                                            
CONECT   62   11    5                                                       
CONECT   63    3   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   75                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   68                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

COMPND    NP0043970
HETATM    1  O1  UNL     1     -13.142  -1.011  -1.253  1.00  0.00           O  
HETATM    2  C1  UNL     1     -11.978  -1.419  -1.045  1.00  0.00           C  
HETATM    3  N1  UNL     1     -11.763  -2.551  -0.239  1.00  0.00           N  
HETATM    4  C2  UNL     1     -12.710  -3.331   0.452  1.00  0.00           C  
HETATM    5  C3  UNL     1     -13.373  -2.718   1.637  1.00  0.00           C  
HETATM    6  C4  UNL     1     -14.071  -1.465   1.389  1.00  0.00           C  
HETATM    7  C5  UNL     1     -15.360  -1.379   0.932  1.00  0.00           C  
HETATM    8  C6  UNL     1     -16.019  -0.177   0.733  1.00  0.00           C  
HETATM    9  C7  UNL     1     -15.358   1.023   1.003  1.00  0.00           C  
HETATM   10  O2  UNL     1     -16.038   2.228   0.796  1.00  0.00           O  
HETATM   11  C8  UNL     1     -14.071   0.941   1.460  1.00  0.00           C  
HETATM   12 BR1  UNL     1     -13.192   2.623   1.807  1.00  0.00          BR  
HETATM   13  C9  UNL     1     -13.413  -0.245   1.661  1.00  0.00           C  
HETATM   14  C10 UNL     1     -10.895  -0.647  -1.683  1.00  0.00           C  
HETATM   15  C11 UNL     1      -9.504  -1.137  -1.458  1.00  0.00           C  
HETATM   16  C12 UNL     1      -8.521  -0.225  -2.100  1.00  0.00           C  
HETATM   17  C13 UNL     1      -8.270  -0.303  -3.448  1.00  0.00           C  
HETATM   18  C14 UNL     1      -7.366   0.578  -4.051  1.00  0.00           C  
HETATM   19 BR2  UNL     1      -7.011   0.471  -5.907  1.00  0.00          BR  
HETATM   20  C15 UNL     1      -6.745   1.511  -3.271  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.835   2.412  -3.842  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.960   1.629  -1.919  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.343   2.551  -1.121  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.982   2.743  -1.062  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.545   4.070  -1.250  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.199   4.343  -1.206  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.239   3.367  -0.984  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.830   3.755  -0.841  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.408   3.755   0.620  1.00  0.00           C  
HETATM   30  N2  UNL     1      -0.413   2.354   1.094  1.00  0.00           N  
HETATM   31  C23 UNL     1       0.568   1.447   0.571  1.00  0.00           C  
HETATM   32  O5  UNL     1       1.397   1.853  -0.255  1.00  0.00           O  
HETATM   33  C24 UNL     1       0.578   0.075   1.010  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.562  -0.938   0.584  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.911  -0.503   1.019  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.050   0.496   1.955  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.317   0.892   2.406  1.00  0.00           C  
HETATM   38 BR3  UNL     1       4.543   2.269   3.701  1.00  0.00          BR  
HETATM   39  C29 UNL     1       5.430   0.256   1.891  1.00  0.00           C  
HETATM   40  O6  UNL     1       6.690   0.651   2.342  1.00  0.00           O  
HETATM   41  C30 UNL     1       5.346  -0.746   0.957  1.00  0.00           C  
HETATM   42  C31 UNL     1       6.528  -1.466   0.451  1.00  0.00           C  
HETATM   43  C32 UNL     1       7.401  -2.071   1.342  1.00  0.00           C  
HETATM   44  C33 UNL     1       8.458  -2.830   0.906  1.00  0.00           C  
HETATM   45  C34 UNL     1       9.356  -3.490   1.869  1.00  0.00           C  
HETATM   46  C35 UNL     1      10.766  -3.041   1.874  1.00  0.00           C  
HETATM   47  N3  UNL     1      11.645  -3.953   1.693  1.00  0.00           N  
HETATM   48  O7  UNL     1      12.972  -3.922   1.639  1.00  0.00           O  
HETATM   49  C36 UNL     1      11.124  -1.685   2.127  1.00  0.00           C  
HETATM   50  O8  UNL     1      10.175  -0.828   2.257  1.00  0.00           O  
HETATM   51  N4  UNL     1      12.459  -1.234   2.250  1.00  0.00           N  
HETATM   52  C37 UNL     1      12.723   0.156   2.513  1.00  0.00           C  
HETATM   53  C38 UNL     1      12.256   1.041   1.402  1.00  0.00           C  
HETATM   54  C39 UNL     1      13.022   0.666   0.165  1.00  0.00           C  
HETATM   55  C40 UNL     1      12.531  -0.274  -0.695  1.00  0.00           C  
HETATM   56  C41 UNL     1      13.260  -0.614  -1.842  1.00  0.00           C  
HETATM   57  C42 UNL     1      14.466   0.009  -2.087  1.00  0.00           C  
HETATM   58  O9  UNL     1      15.169  -0.329  -3.207  1.00  0.00           O  
HETATM   59  C43 UNL     1      14.941   0.972  -1.181  1.00  0.00           C  
HETATM   60 BR4  UNL     1      16.603   1.831  -1.530  1.00  0.00          BR  
HETATM   61  C44 UNL     1      14.230   1.300  -0.065  1.00  0.00           C  
HETATM   62  C45 UNL     1       8.651  -2.989  -0.448  1.00  0.00           C  
HETATM   63  C46 UNL     1       7.813  -2.407  -1.381  1.00  0.00           C  
HETATM   64 BR5  UNL     1       8.080  -2.642  -3.262  1.00  0.00          BR  
HETATM   65  C47 UNL     1       6.746  -1.640  -0.895  1.00  0.00           C  
HETATM   66  O10 UNL     1       5.909  -1.050  -1.841  1.00  0.00           O  
HETATM   67  C48 UNL     1       4.068  -1.100   0.543  1.00  0.00           C  
HETATM   68  N5  UNL     1      -0.331  -0.323   1.867  1.00  0.00           N  
HETATM   69  O11 UNL     1      -0.347  -1.599   2.296  1.00  0.00           O  
HETATM   70  C49 UNL     1      -2.677   2.094  -0.808  1.00  0.00           C  
HETATM   71  C50 UNL     1      -4.035   1.790  -0.847  1.00  0.00           C  
HETATM   72 BR6  UNL     1      -4.602  -0.008  -0.606  1.00  0.00          BR  
HETATM   73  C51 UNL     1      -7.873   0.725  -1.356  1.00  0.00           C  
HETATM   74  N6  UNL     1     -11.217   0.351  -2.381  1.00  0.00           N  
HETATM   75  O12 UNL     1     -10.458   1.226  -3.068  1.00  0.00           O  
HETATM   76  H1  UNL     1     -10.732  -2.845  -0.147  1.00  0.00           H  
HETATM   77  H2  UNL     1     -12.233  -4.307   0.747  1.00  0.00           H  
HETATM   78  H3  UNL     1     -13.526  -3.601  -0.304  1.00  0.00           H  
HETATM   79  H4  UNL     1     -14.069  -3.469   2.131  1.00  0.00           H  
HETATM   80  H5  UNL     1     -12.600  -2.507   2.451  1.00  0.00           H  
HETATM   81  H6  UNL     1     -15.899  -2.288   0.718  1.00  0.00           H  
HETATM   82  H7  UNL     1     -17.026  -0.160   0.374  1.00  0.00           H  
HETATM   83  H8  UNL     1     -15.552   3.093   0.991  1.00  0.00           H  
HETATM   84  H9  UNL     1     -12.382  -0.268   2.032  1.00  0.00           H  
HETATM   85  H10 UNL     1      -9.457  -2.175  -1.808  1.00  0.00           H  
HETATM   86  H11 UNL     1      -9.335  -1.102  -0.369  1.00  0.00           H  
HETATM   87  H12 UNL     1      -8.741  -1.022  -4.095  1.00  0.00           H  
HETATM   88  H13 UNL     1      -5.626   2.383  -4.842  1.00  0.00           H  
HETATM   89  H14 UNL     1      -5.307   4.808  -1.421  1.00  0.00           H  
HETATM   90  H15 UNL     1      -2.844   5.348  -1.350  1.00  0.00           H  
HETATM   91  H16 UNL     1      -0.627   4.768  -1.267  1.00  0.00           H  
HETATM   92  H17 UNL     1      -0.204   3.037  -1.381  1.00  0.00           H  
HETATM   93  H18 UNL     1      -1.033   4.385   1.241  1.00  0.00           H  
HETATM   94  H19 UNL     1       0.632   4.098   0.669  1.00  0.00           H  
HETATM   95  H20 UNL     1      -1.099   2.033   1.777  1.00  0.00           H  
HETATM   96  H21 UNL     1       1.312  -1.963   0.936  1.00  0.00           H  
HETATM   97  H22 UNL     1       1.589  -0.910  -0.543  1.00  0.00           H  
HETATM   98  H23 UNL     1       2.200   1.004   2.370  1.00  0.00           H  
HETATM   99  H24 UNL     1       6.799   1.373   3.022  1.00  0.00           H  
HETATM  100  H25 UNL     1       7.224  -1.922   2.399  1.00  0.00           H  
HETATM  101  H26 UNL     1       9.340  -4.598   1.643  1.00  0.00           H  
HETATM  102  H27 UNL     1       8.930  -3.443   2.910  1.00  0.00           H  
HETATM  103  H28 UNL     1      13.472  -4.003   0.769  1.00  0.00           H  
HETATM  104  H29 UNL     1      13.290  -1.855   2.166  1.00  0.00           H  
HETATM  105  H30 UNL     1      13.817   0.292   2.633  1.00  0.00           H  
HETATM  106  H31 UNL     1      12.264   0.487   3.476  1.00  0.00           H  
HETATM  107  H32 UNL     1      12.546   2.121   1.625  1.00  0.00           H  
HETATM  108  H33 UNL     1      11.182   1.034   1.227  1.00  0.00           H  
HETATM  109  H34 UNL     1      11.581  -0.771  -0.533  1.00  0.00           H  
HETATM  110  H35 UNL     1      12.884  -1.352  -2.525  1.00  0.00           H  
HETATM  111  H36 UNL     1      16.050   0.097  -3.409  1.00  0.00           H  
HETATM  112  H37 UNL     1      14.578   2.029   0.624  1.00  0.00           H  
HETATM  113  H38 UNL     1       9.485  -3.594  -0.766  1.00  0.00           H  
HETATM  114  H39 UNL     1       5.146  -0.462  -1.567  1.00  0.00           H  
HETATM  115  H40 UNL     1       3.938  -1.868  -0.166  1.00  0.00           H  
HETATM  116  H41 UNL     1      -0.945  -2.256   1.765  1.00  0.00           H  
HETATM  117  H42 UNL     1      -2.003   1.259  -0.633  1.00  0.00           H  
HETATM  118  H43 UNL     1      -8.044   0.827  -0.291  1.00  0.00           H  
HETATM  119  H44 UNL     1     -10.622   1.332  -4.057  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   13
CONECT    7    8   81
CONECT    8    9    9   82
CONECT    9   10   11
CONECT   10   83
CONECT   11   12   13   13
CONECT   13   84
CONECT   14   15   74   74
CONECT   15   16   85   86
CONECT   16   17   17   73
CONECT   17   18   87
CONECT   18   19   20   20
CONECT   20   21   22
CONECT   21   88
CONECT   22   23   73   73
CONECT   23   24
CONECT   24   25   25   71
CONECT   25   26   89
CONECT   26   27   27   90
CONECT   27   28   70
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95
CONECT   31   32   32   33
CONECT   33   34   68   68
CONECT   34   35   96   97
CONECT   35   36   36   67
CONECT   36   37   98
CONECT   37   38   39   39
CONECT   39   40   41
CONECT   40   99
CONECT   41   42   67   67
CONECT   42   43   43   65
CONECT   43   44  100
CONECT   44   45   62   62
CONECT   45   46  101  102
CONECT   46   47   47   49
CONECT   47   48
CONECT   48  103
CONECT   49   50   50   51
CONECT   51   52  104
CONECT   52   53  105  106
CONECT   53   54  107  108
CONECT   54   55   55   61
CONECT   55   56  109
CONECT   56   57   57  110
CONECT   57   58   59
CONECT   58  111
CONECT   59   60   61   61
CONECT   61  112
CONECT   62   63  113
CONECT   63   64   65   65
CONECT   65   66
CONECT   66  114
CONECT   67  115
CONECT   68   69
CONECT   69  116
CONECT   70   71   71  117
CONECT   71   72
CONECT   73  118
CONECT   74   75
CONECT   75  119
END

NP0043970
     RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
  -13.1423   -1.0110   -1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9783   -1.4194   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7627   -2.5509   -0.2386 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7096   -3.3308    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3734   -2.7179    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0708   -1.4647    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3595   -1.3789    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0189   -0.1771    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3583    1.0231    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0376    2.2280    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0714    0.9406    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1925    2.6230    1.8067 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -13.4134   -0.2448    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8953   -0.6470   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5042   -1.1373   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5210   -0.2247   -2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2704   -0.3033   -3.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3663    0.5780   -4.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111    0.4714   -5.9066 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7452    1.5109   -3.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8352    2.4119   -3.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8298    3.7551   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078    3.7552    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5619   -0.9382    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.5030    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3166    0.8916    2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    2.2685    3.7009 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    0.2565    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3559   -3.4901    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7657   -3.0407    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453   -3.9526    1.6925 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9716   -3.9215    1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7234    0.1565    2.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    1.0409    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2598   -0.6142   -1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    0.0087   -2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6026    1.8315   -1.5299 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.2297    1.3001   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8128   -2.4069   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7458   -1.6399   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₄₄Br₆N₆O₁₂

Average Mass

1412.3670 Da

Monoisotopic Mass

1405.81175 Da

IUPAC Name

N-(2-{3-bromo-4-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenoxy]phenyl}ethyl)-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(N-hydroxyimino)propanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

ON=C(CC1=CC(Br)=C(O)C(OC2=CC=C(CCNC(=O)C(CC3=CC(Br)=C(O)C(=C3)C3=CC(CC(=NO)C(=O)NCCC4=CC(Br)=C(O)C=C4)=CC(Br)=C3O)=NO)C=C2Br)=C1)C(=O)NCCC1=CC(Br)=C(O)C=C1

InChI Identifier

InChI=1S/C51H44Br6N6O12/c52-33-15-25(1-4-42(33)64)7-10-58-49(69)39(61-72)21-28-13-31(46(66)36(55)18-28)32-14-29(19-37(56)47(32)67)22-40(62-73)50(70)60-12-9-27-3-6-44(35(54)17-27)75-45-24-30(20-38(57)48(45)68)23-41(63-74)51(71)59-11-8-26-2-5-43(65)34(53)16-26/h1-6,13-20,24,64-68,72-74H,7-12,21-23H2,(H,58,69)(H,59,71)(H,60,70)

InChI Key

VRWFLNVDDMVVDA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ianthella basta	Linigton's dataset	23249297

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	7.1	ALOGPS
logP	12.31	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.67	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	295.45 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	302.76 m³·mol⁻¹	ChemAxon
Polarizability	118.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Niemann H, Lin W, Muller WE, Kubbutat M, Lai D, Proksch P: Trimeric hemibastadin congener from the marine sponge Ianthella basta. J Nat Prod. 2013 Jan 25;76(1):121-5. doi: 10.1021/np300764u. Epub 2012 Dec 18. [PubMed:23249297 ]

Showing NP-Card for Sesquibastadin A (NP0043970)

MOL for NP0043970 (Sesquibastadin A)

3D MOL for NP0043970 (Sesquibastadin A)

3D SDF for NP0043970 (Sesquibastadin A)

3D-SDF for NP0043970 (Sesquibastadin A)

PDB for NP0043970 (Sesquibastadin A)

3D PDB for NP0043970 (Sesquibastadin A)

SMILES for NP0043970 (Sesquibastadin A)

INCHI for NP0043970 (Sesquibastadin A)

Structure for NP0043970 (Sesquibastadin A)

3D Structure for NP0043970 (Sesquibastadin A)