NP-MRD: Showing NP-Card for SF2809-V (NP0005294)

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Record Information

Version

2.0

Created at

2020-12-09 02:34:30 UTC

Updated at

2021-07-15 16:51:35 UTC

NP-MRD ID

NP0005294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SF2809-V

Provided By

NPAtlas

Description

SCHEMBL5576864 belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. SF2809-V is found in Dactylosporangium. SF2809-V was first documented in 2004 (PMID: 15112956). Based on a literature review very few articles have been published on SCHEMBL5576864.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118183D          

 62 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118183D          

 62 66  0  0  0  0            999 V2000
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    3.4882   -2.2000   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -1.2882   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4499    1.3522   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4545    1.8282    4.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5088    1.5382    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 19 20  2  0  0  0  0
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  8 29  1  0  0  0  0
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 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)N(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])[C@]([H])(C1=C(C2=C([H])C([H])=C([H])C([H])=C2N1[H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H27N3O3/c1-18(33)30-17-16-21-20-12-6-8-14-23(20)31-27(21)25(19-10-4-3-5-11-19)26-28(34)22-13-7-9-15-24(22)32(2)29(26)35/h3-15,25,31,34H,16-17H2,1-2H3,(H,30,33)/t25-/m1/s1

> <INCHI_KEY>
RQFQDFNOTVWEFF-UHFFFAOYSA-N

> <FORMULA>
C29H27N3O3

> <MOLECULAR_WEIGHT>
465.553

> <EXACT_MASS>
465.205241741

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.28285138242274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{2-[(R)-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)(phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.2764933379999994

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.606024994746814

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.255537309969854

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0832010807846166

> <JCHEM_POLAR_SURFACE_AREA>
85.43

> <JCHEM_REFRACTIVITY>
137.6973

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{2-[(R)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)(phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 33 61  1  0
 34 62  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       6.096  -1.470  -0.159  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.110  -0.811  -1.056  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.464   0.234  -1.645  0.00  0.00           O+0
HETATM    4  N   UNK     0       3.814  -1.328  -1.254  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.893  -0.643  -2.127  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.543   0.723  -1.639  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.860   0.739  -0.306  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.545   0.443  -0.033  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.513   0.059  -1.030  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.854   1.204  -1.897  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.671   2.488  -1.407  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.969   3.603  -2.167  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.459   3.431  -3.442  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.642   2.158  -3.932  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.345   1.050  -3.174  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.732  -0.473  -0.393  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.707  -1.707   0.276  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.505  -2.372   0.305  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.850  -2.199   0.863  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.848  -3.427   1.532  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.039  -3.858   2.097  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.199  -3.135   2.025  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.144  -1.935   1.355  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.993  -1.453   0.774  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.057  -0.269   0.143  0.00  0.00           N+0
HETATM   26  C   UNK     0      -5.311   0.458   0.098  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.920   0.206  -0.434  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.042   1.307  -1.004  0.00  0.00           O+0
HETATM   29  N   UNK     0       0.387   0.584   1.287  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.515   0.955   1.898  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.876   1.230   3.204  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.146   1.608   3.580  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.113   1.718   2.585  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.757   1.444   1.277  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.485   1.065   0.904  0.00  0.00           C+0
HETATM   36  H   UNK     0       6.909  -0.776   0.129  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.535  -2.356  -0.656  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.606  -1.785   0.787  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.488  -2.200  -0.786  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.037  -1.288  -2.388  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.418  -0.491  -3.121  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.880   1.177  -2.420  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.450   1.352  -1.638  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.089  -0.792  -1.611  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.285   2.585  -0.408  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.806   4.590  -1.729  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.683   4.308  -4.011  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.028   2.010  -4.938  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.499   0.053  -3.584  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.351  -3.253   0.744  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.945  -4.011   1.600  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.063  -4.800   2.616  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.136  -3.469   2.466  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.078  -1.371   1.307  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.705   0.667   1.116  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.011  -0.141  -0.517  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.131   1.418  -0.443  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.519   0.422   1.778  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.107   1.141   3.985  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.454   1.828   4.589  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.131   2.016   2.842  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.509   1.538   0.509  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   35                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10   16   44                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   10   49                                                  
CONECT   16    9   17   27                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   50                                                       
CONECT   19   17   20   24                                                  
CONECT   20   19   21   51                                                  
CONECT   21   20   22   52                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   55   56   57                                             
CONECT   27   25   28   16                                                  
CONECT   28   27                                                            
CONECT   29    8   30   58                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   59                                                  
CONECT   32   31   33   60                                                  
CONECT   33   32   34   61                                                  
CONECT   34   33   35   62                                                  
CONECT   35   34    7   30                                                  
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   18                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   29                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

RDKit          3D

62 66  0  0  0  0  0  0  0  0999 V2000
    6.0957   -1.4695   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102   -0.8111   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    0.2336   -1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -1.3276   -1.2541 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -0.6429   -2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.7228   -1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600    0.7392   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448    0.4434   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    0.0590   -1.0301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8539    1.2040   -1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    2.4883   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689    3.6028   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    3.4311   -3.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    2.1578   -3.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    1.0497   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319   -0.4728   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -1.7069    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -2.3722    0.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -2.1994    0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -3.4273    1.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -3.8581    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -3.1352    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443   -1.9348    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -1.4534    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -0.2689    0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3110    0.4584    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    0.2062   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.3065   -1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    0.5841    1.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    0.9545    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    1.2297    3.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    1.6082    3.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.7183    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    1.4441    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    1.0647    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090   -0.7761    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -2.3561   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -1.7847    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -2.2000   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -1.2882   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -0.4906   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    1.1769   -2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    1.3522   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887   -0.7922   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    2.5852   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    4.5903   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    4.3079   -4.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284    2.0101   -4.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.0531   -3.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -3.2526    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -4.0108    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -4.7998    2.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365   -3.4690    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780   -1.3707    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    0.6667    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -0.1411   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306    1.4179   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5190    0.4215    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    1.1412    3.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    1.8282    4.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    2.0160    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    1.5382    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35  7  1  0
 15 10  1  0
 27 16  1  0
 35 30  1  0
 24 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  6
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 29 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(2-{2-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)(phenyl)methyl]-1H-indol-3-yl}ethyl)ethanimidate	Generator

Chemical Formula

C₂₉H₂₇N₃O₃

Average Mass

465.5530 Da

Monoisotopic Mass

465.20524 Da

IUPAC Name

N-(2-{2-[(R)-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)(phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide

Traditional Name

N-(2-{2-[(R)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)(phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide

CAS Registry Number

Not Available

SMILES

CN1C(=O)C(C(C2=C(CCNC(C)=O)C3=CC=CC=C3N2)C2=CC=CC=C2)=C(O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C29H27N3O3/c1-18(33)30-17-16-21-20-12-6-8-14-23(20)31-27(21)25(19-10-4-3-5-11-19)26-28(34)22-13-7-9-15-24(22)32(2)29(26)35/h3-15,25,31,34H,16-17H2,1-2H3,(H,30,33)

InChI Key

RQFQDFNOTVWEFF-UHFFFAOYSA-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
Dactylosporangium	NPAtlas	15112956

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroxyquinolines

Direct Parent

Hydroxyquinolines

Alternative Parents

Substituents

Dihydroquinolone
Hydroxyquinoline
N-acetyl-2-arylethylamine
Dihydroquinoline
3-alkylindole
Indole
Indole or derivatives
Hydroxypyridine
Pyridinone
Monocyclic benzene moiety
Pyridine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Acetamide
Pyrrole
Vinylogous acid
Lactam
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	4.21	ALOGPS
logP	3.28	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.7 m³·mol⁻¹	ChemAxon
Polarizability	51.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012821

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19059364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54689731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tani M, Harimaya K, Gyobu Y, Sasaki T, Takenouchi O, Kawamura T, Kamimura T, Harada T: SF2809 compounds, novel chymase inhibitors from Dactylosporangium sp. 2. Structural elucidation. J Antibiot (Tokyo). 2004 Feb;57(2):89-96. doi: 10.7164/antibiotics.57.89. [PubMed:15112956 ]

Showing NP-Card for SF2809-V (NP0005294)

MOL for NP0005294 (SF2809-V)

3D MOL for NP0005294 (SF2809-V)

3D SDF for NP0005294 (SF2809-V)

3D-SDF for NP0005294 (SF2809-V)

PDB for NP0005294 (SF2809-V)

3D PDB for NP0005294 (SF2809-V)

SMILES for NP0005294 (SF2809-V)

INCHI for NP0005294 (SF2809-V)

Structure for NP0005294 (SF2809-V)

3D Structure for NP0005294 (SF2809-V)