NP-MRD: Showing NP-Card for Anachelin-2 (NP0025399)

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Record Information

Version

2.0

Created at

2021-06-19 17:32:13 UTC

Updated at

2021-06-29 23:50:20 UTC

NP-MRD ID

NP0025399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anachelin-2

Provided By

JEOL Database JEOL Logo

Description

Anachelin-2 is found in Anabaena cylindrica (NIES-19) and Anabaena cylindrica NIES-19. Anachelin-2 was first documented in 2001 (Itou, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119323D          

103106  0  0  0  0            999 V2000
   -7.3738    0.4911    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    0.8591   -0.3874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7621   -0.3080   -0.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    1.9881   -0.0575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5653    2.2336   -1.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393    3.4732   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    4.3897   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  51   1
M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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 53101  1  0
M  CHG  1  51   1
M  END


  Mrv1652306192119323D          

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 53101  1  0  0  0  0
M  CHG  1  51   1
M  END
> <DATABASE_ID>
NP0025399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C1=N[C@]([H])(C([H])([H])O[H])[C@]([H])(O1)C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C([H])([H])C2=C(C([H])=C(O[H])C(O[H])=C2[H])[N+](C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])O[H])C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N6O13/c1-17(45)31(40-30(50)11-20(46)10-29-22(14-42)39-35(54-29)21-6-4-5-7-26(21)47)34(53)38-24(16-44)33(52)37-23(15-43)32(51)36-19-8-18-9-27(48)28(49)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,29,31,42-46H,8,10-11,13-16H2,1-3H3,(H6-,36,37,38,39,40,47,48,49,50,51,52,53)/p+1/t17-,19-,20+,22+,23-,24+,29+,31-/m0/s1

> <INCHI_KEY>
BXTHEZGZPKLTGV-HOBZBWIQSA-O

> <FORMULA>
C35H49N6O13

> <MOLECULAR_WEIGHT>
761.805

> <EXACT_MASS>
761.335212082

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.5608899486542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-6,7-dihydroxy-3-[(2S)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(2S,3S)-3-hydroxy-2-[(3R)-3-hydroxy-4-[(4R,5R)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanamido]butanamido]propanamido]propanamido]-1,1-dimethyl-1,2,3,4-tetrahydroquinolin-1-ium

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-6.834071989471742

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.293705881641865

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.507435381324933

> <JCHEM_PKA_STRONGEST_BASIC>
1.8464756095982373

> <JCHEM_POLAR_SURFACE_AREA>
299.83

> <JCHEM_REFRACTIVITY>
200.87539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-6,7-dihydroxy-3-[(2S)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(2S,3S)-3-hydroxy-2-[(3R)-3-hydroxy-4-[(4R,5R)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanamido]butanamido]propanamido]propanamido]-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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 16 69  1  0
 17 70  1  0
 18 71  1  0
 19 72  1  0
 21 73  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 46 93  1  0
 48 94  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
 53 99  1  0
 53100  1  0
 53101  1  0
M  CHG  1  51   1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.374   0.491   0.761  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.443   0.859  -0.387  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.762  -0.308  -0.863  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.444   1.988  -0.058  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.565   2.234  -1.206  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.039   3.473  -1.460  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.106   4.390  -0.646  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.385   3.637  -2.810  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.862   3.676  -2.701  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.346   4.377  -3.836  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.267   2.265  -2.726  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.261   2.274  -2.630  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.661   2.614  -1.306  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.680   1.766  -1.025  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.395   2.109   0.199  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.773   2.328   0.142  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.458   2.694   1.302  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.769   2.832   2.510  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.394   2.593   2.568  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.713   2.220   1.412  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.383   1.913   1.478  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.955   0.784  -1.829  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.836   0.880  -2.800  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.326   0.570  -4.207  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.802  -0.787  -4.228  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.622   1.772   1.239  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.437   0.686   1.786  0.00  0.00           O+0
HETATM   28  N   UNK     0      -4.103   2.941   1.756  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.655   3.083   3.136  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.547   4.562   3.533  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.776   5.307   2.590  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.305   2.385   3.369  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.215   2.949   3.255  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.410   1.047   3.657  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.291   0.227   4.108  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.297   0.111   5.639  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.584  -0.318   6.094  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.299  -1.172   3.469  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.627  -2.104   3.910  0.00  0.00           O+0
HETATM   40  N   UNK     0      -1.978  -1.288   2.268  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.223  -2.598   1.657  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.081  -2.509   0.396  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.315  -2.407  -0.899  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.065  -2.144  -2.061  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.442  -2.073  -3.296  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.187  -1.798  -4.402  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.073  -2.256  -3.403  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.510  -2.125  -4.641  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.311  -2.530  -2.272  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.928  -2.624  -1.011  0.00  0.00           C+0
HETATM   51  N   UNK     0      -0.097  -2.888   0.214  0.00  0.00           N+1
HETATM   52  C   UNK     0       0.969  -3.951  -0.058  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.589  -1.581   0.611  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.977  -3.448   1.347  0.00  0.00           C+0
HETATM   55  H   UNK     0      -6.847  -0.035   1.562  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.149  -0.198   0.407  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.865   1.377   1.175  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.061   1.205  -1.227  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.452  -0.956  -1.100  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.034   2.901   0.106  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.411   1.453  -1.837  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.762   4.576  -3.233  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.714   2.851  -3.499  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.538   4.209  -1.799  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.589   5.317  -3.734  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.686   1.685  -1.895  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.552   1.773  -3.665  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.714   2.990  -3.325  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.309   2.236  -0.799  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.530   2.882   1.265  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.307   3.126   3.408  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.874   2.690   3.517  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.022   2.461   2.189  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.105   0.127  -2.496  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.148   1.225  -4.513  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.516   0.655  -4.936  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.583  -0.762  -3.634  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.087   3.779   1.162  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.400   2.602   3.783  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.544   5.014   3.555  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.096   4.684   4.524  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.872   4.937   2.598  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.337   0.623   3.668  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.351   0.696   3.798  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.099   1.088   6.091  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.545  -0.599   5.998  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.520  -0.428   7.060  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.562  -0.493   1.995  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.806  -3.137   2.417  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.786  -1.674   0.478  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.681  -3.428   0.331  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.141  -1.995  -2.008  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.563  -1.849  -5.155  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.439  -1.873  -4.551  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.760  -2.639  -2.396  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.729  -3.555  -0.736  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.450  -4.203   0.893  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.485  -4.837  -0.482  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.141  -0.769   0.620  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.369  -1.361  -0.124  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.046  -1.717   1.595  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.326  -3.593   2.213  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.299  -4.449   1.026  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    4    3    1   58                                             
CONECT    3    2   59                                                       
CONECT    4   26    2    5   60                                             
CONECT    5    6    4   61                                                  
CONECT    6    7    8    5                                                  
CONECT    7    6                                                            
CONECT    8    9    6   62   63                                             
CONECT    9    8   10   11   64                                             
CONECT   10    9   65                                                       
CONECT   11    9   12   66   67                                             
CONECT   12   13   23   11   68                                             
CONECT   13   12   14                                                       
CONECT   14   13   22   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   69                                                  
CONECT   17   16   18   70                                                  
CONECT   18   17   19   71                                                  
CONECT   19   18   20   72                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   73                                                       
CONECT   22   14   23                                                       
CONECT   23   22   12   24   74                                             
CONECT   24   23   25   75   76                                             
CONECT   25   24   77                                                       
CONECT   26    4   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   78                                                  
CONECT   29   28   32   30   79                                             
CONECT   30   29   31   80   81                                             
CONECT   31   30   82                                                       
CONECT   32   29   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   83                                                  
CONECT   35   36   34   38   84                                             
CONECT   36   35   37   85   86                                             
CONECT   37   36   87                                                       
CONECT   38   40   39   35                                                  
CONECT   39   38                                                            
CONECT   40   38   41   88                                                  
CONECT   41   42   54   89   40                                             
CONECT   42   41   43   90   91                                             
CONECT   43   42   50   44                                                  
CONECT   44   43   45   92                                                  
CONECT   45   44   47   46                                                  
CONECT   46   45   93                                                       
CONECT   47   45   49   48                                                  
CONECT   48   47   94                                                       
CONECT   49   50   47   95                                                  
CONECT   50   51   43   49                                                  
CONECT   51   50   54   52   53                                             
CONECT   52   51   96   97   98                                             
CONECT   53   51   99  100  101                                             
CONECT   54   41   51  102  103                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   21                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   44                                                            
CONECT   93   46                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   52                                                            
CONECT   97   52                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   53                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   54                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -7.3738    0.4911    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    0.8591   -0.3874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7621   -0.3080   -0.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    1.9881   -0.0575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5653    2.2336   -1.2063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393    3.4732   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    4.3897   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846    3.6368   -2.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    3.6763   -2.7008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3457    4.3774   -3.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    2.2652   -2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    2.2736   -2.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6607    2.6139   -1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    1.7664   -1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    2.1094    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    2.3283    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.6936    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    2.8321    2.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    2.5926    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    2.2200    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    1.9132    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8360    0.8798   -2.7997 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3264    0.5695   -4.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.7871   -4.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    1.7724    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    0.6861    1.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6550    3.0825    3.1361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5465    4.5623    3.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    5.3072    2.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    2.3851    3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    2.9492    3.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    1.0467    3.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.2268    4.1078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2967    0.1105    5.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -0.3177    6.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -1.1722    3.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -2.1045    3.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781   -1.2880    2.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -2.5975    1.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0813   -2.5091    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -2.4069   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -2.1437   -2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.0729   -3.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -1.7978   -4.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -2.2556   -3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.1246   -4.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -2.5304   -2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.6241   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -2.8876    0.2143 N   0  0  1  0  0  4  0  0  0  0  0  0
    0.9685   -3.9509   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53101  1  0
M  CHG  1  51   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉N₆O₁₃

Average Mass

761.8050 Da

Monoisotopic Mass

761.33521 Da

IUPAC Name

(3S)-6,7-dihydroxy-3-[(2S)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(2S,3S)-3-hydroxy-2-[(3R)-3-hydroxy-4-[(4R,5R)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanamido]butanamido]propanamido]propanamido]-1,1-dimethyl-1,2,3,4-tetrahydroquinolin-1-ium

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C([H])=C1C1=N[C@]([H])(C([H])([H])O[H])[C@]([H])(O1)C([H])([H])[C@@]([H])(O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C([H])([H])C2=C(C([H])=C(O[H])C(O[H])=C2[H])[N+](C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])O[H])C([H])([H])O[H])[C@@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H48N6O13/c1-17(45)31(40-30(50)11-20(46)10-29-22(14-42)39-35(54-29)21-6-4-5-7-26(21)47)34(53)38-24(16-44)33(52)37-23(15-43)32(51)36-19-8-18-9-27(48)28(49)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,29,31,42-46H,8,10-11,13-16H2,1-3H3,(H6-,36,37,38,39,40,47,48,49,50,51,52,53)/p+1/t17-,19-,20+,22+,23-,24+,29+,31-/m0/s1

InChI Key

BXTHEZGZPKLTGV-HOBZBWIQSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Anabaena cylindrica	JEOL database	Itou, Y., et al, Tetrahedron 57, 9093 (2001)
Anabaena cylindrica PCC 7122	Plant	KNApSAcK

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	-1.2	ALOGPS
logP	-6.8	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	1.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	299.83 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	200.88 m³·mol⁻¹	ChemAxon
Polarizability	75.56 Å³	ChemAxon
Number of Rings	4	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

Itou, Y., et al. (2001). Itou, Y., et al, Tetrahedron 57, 9093 (2001). Tetrahedron.

Showing NP-Card for Anachelin-2 (NP0025399)

MOL for NP0025399 (Anachelin-2)

3D MOL for NP0025399 (Anachelin-2)

3D SDF for NP0025399 (Anachelin-2)

3D-SDF for NP0025399 (Anachelin-2)

PDB for NP0025399 (Anachelin-2)

3D PDB for NP0025399 (Anachelin-2)

SMILES for NP0025399 (Anachelin-2)

INCHI for NP0025399 (Anachelin-2)

Structure for NP0025399 (Anachelin-2)

3D Structure for NP0025399 (Anachelin-2)