NP-MRD: Showing NP-Card for BE-19412A (NP0023891)

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Record Information

Version

2.0

Created at

2021-01-06 08:55:12 UTC

Updated at

2021-07-15 17:42:58 UTC

NP-MRD ID

NP0023891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BE-19412A

Provided By

NPAtlas

Description

BE-19412A is found in Streptomyces and Streptomyces sp. A19412. BE-19412A was first documented in 1998 (PMID: 9917003). Based on a literature review very few articles have been published on 11-chloro-1,9,10,12,15a-pentahydroxy-16-methoxy-3,14-dimethyl-6,7,7a,8,15,15a-hexahydro-2-azahexaphene-8,15-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121033D          

 60 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242121033D          

 60 65  0  0  0  0            999 V2000
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    0.6568    0.1506   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.4137   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.2417    0.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0232   -1.5977    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14  3  1  0  0  0  0
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 14  7  2  0  0  0  0
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  1 39  1  0  0  0  0
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 27 57  1  0  0  0  0
 31 58  1  0  0  0  0
 34 59  1  0  0  0  0
 38 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C(C(O[H])=C2C(O[H])=C1Cl)C(=O)[C@@]1([H])C([H])([H])C([H])([H])C2=C([H])C4=C(C(=O)N([H])C(=C4[H])C([H])([H])[H])C(OC([H])([H])[H])=C2[C@@]1(O[H])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H22ClNO8/c1-9-6-12-7-11-4-5-14-22(32)19-16(10(2)13-8-15(31)21(29)24(34)18(13)23(19)33)26(35)28(14,37)20(11)25(38-3)17(12)27(36)30-9/h6-8,14,31,33-34,37H,4-5H2,1-3H3,(H,30,36)/t14-,28-/m1/s1

> <INCHI_KEY>
YFSXWCSVEGSUER-UHFFFAOYSA-N

> <FORMULA>
C28H22ClNO8

> <MOLECULAR_WEIGHT>
535.93

> <EXACT_MASS>
535.1033944

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
54.61364639659007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7aS,15aR)-11-chloro-9,10,12,15a-tetrahydroxy-16-methoxy-3,14-dimethyl-1,2,6,7,7a,8,15,15a-octahydro-2-azahexaphene-1,8,15-trione

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
4.056335880666666

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.022151295157734

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.639366368290602

> <JCHEM_PKA_STRONGEST_BASIC>
-4.296559009625368

> <JCHEM_POLAR_SURFACE_AREA>
153.39

> <JCHEM_REFRACTIVITY>
140.74119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7aS,15aR)-11-chloro-9,10,12,15a-tetrahydroxy-16-methoxy-3,14-dimethyl-2,6,7,7a-tetrahydro-2-azahexaphene-1,8,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    3.9732    1.3156    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
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 12 14  1  0
  5 15  1  0
 15 16  1  0
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 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 21 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  1
 14  3  1  0
 37 17  1  0
 37  4  1  0
 14  7  2  0
 33 20  1  0
 32 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
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 23 55  1  0
 25 56  1  0
 27 57  1  0
 31 58  1  0
 34 59  1  0
 38 60  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      -2.495  -3.194   1.008  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.142  -2.370  -0.082  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.503  -1.017  -0.064  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.678  -0.013   0.392  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.090   1.327   0.404  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.345   1.613  -0.058  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.212   0.652  -0.529  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.475   0.974  -1.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.324   0.013  -1.473  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.700   0.348  -1.987  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.890  -1.256  -1.466  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.647  -1.598  -1.006  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.276  -2.797  -1.018  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.771  -0.655  -0.523  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.135   2.326   0.947  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.731   1.743   2.312  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.088   0.471   2.091  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.506   0.906   2.148  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.833   1.604   3.147  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.524   0.596   1.163  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.072   0.213  -0.081  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.977  -0.090  -1.089  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.397  -0.508  -2.385  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.319   0.007  -0.802  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.220  -0.286  -1.812  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.595  -0.211  -1.620  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.462  -0.505  -2.627  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.027   0.165  -0.394  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       8.733   0.285  -0.066  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       6.150   0.476   0.669  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668   0.844   1.863  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.780   0.391   0.446  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.865   0.693   1.453  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.311   1.062   2.664  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.657   0.151  -0.297  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.163   0.414  -1.403  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.277  -0.242   0.830  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.023  -1.598   1.003  0.00  0.00           O+0
HETATM   39  H   UNK     0      -1.733  -3.340   1.782  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.382  -2.764   1.565  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.754  -4.246   0.670  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.672   2.642  -0.053  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.786   1.998  -0.989  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.429  -0.379  -1.544  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.734   0.335  -3.081  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.013   1.343  -1.592  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.506  -2.017  -1.818  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.638   3.299   1.153  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.249   2.461   0.335  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.675   1.435   2.808  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.163   2.471   2.901  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.106  -0.176   2.972  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.009   0.325  -2.971  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.044  -1.154  -3.005  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.555  -1.225  -2.097  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.816  -0.572  -2.770  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.460  -0.447  -2.475  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.412   1.105   2.738  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.973   1.316   3.525  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.939  -1.812   0.812  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   44   45   46                                             
CONECT   11    9   12   47                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3    7                                                  
CONECT   15    5   16   48   49                                             
CONECT   16   15   17   50   51                                             
CONECT   17   16   18   37   52                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   33                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   53   54   55                                             
CONECT   24   22   25   32                                                  
CONECT   25   24   26   56                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   57                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   58                                                       
CONECT   32   30   33   24                                                  
CONECT   33   32   34   20                                                  
CONECT   34   33   59                                                       
CONECT   35   21   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   17    4                                             
CONECT   38   37   60                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   31                                                            
CONECT   59   34                                                            
CONECT   60   38                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

RDKit          3D

60 65  0  0  0  0  0  0  0  0999 V2000
   -2.4951   -3.1942    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.3703   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032   -1.0170   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.0127    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    1.3275    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447    1.6132   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    0.6519   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754    0.9735   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239    0.0126   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6997    0.3483   -1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899   -1.2561   -1.4659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -1.5981   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -2.7970   -1.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.6546   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    2.3263    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    1.7430    2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    0.4711    2.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5064    0.9055    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    1.6044    3.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.5959    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    0.2126   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.0902   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -0.5078   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3185    0.0074   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -0.2864   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5948   -0.2114   -1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623   -0.5054   -2.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    0.1647   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7328    0.2845   -0.0664 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1497    0.4759    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680    0.8435    1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    0.3913    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.6925    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    1.0623    2.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.1506   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.4137   -1.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -0.2417    0.8295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0232   -1.5977    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -3.3399    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -2.7638    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -4.2457    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720    2.6422   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857    1.9980   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4291   -0.3787   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7342    0.3352   -3.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127    1.3434   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056   -2.0168   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    3.2994    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.4613    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    1.4352    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    2.4707    2.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -0.1758    2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    0.3248   -2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -1.1543   -3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -1.2250   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -0.5724   -2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -0.4470   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    1.1054    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    1.3156    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -1.8118    0.8122 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 21 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  1
 14  3  1  0
 37 17  1  0
 37  4  1  0
 14  7  2  0
 33 20  1  0
 32 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  1
 23 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 27 57  1  0
 31 58  1  0
 34 59  1  0
 38 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂ClNO₈

Average Mass

535.9300 Da

Monoisotopic Mass

535.10339 Da

IUPAC Name

(7aS,15aR)-11-chloro-9,10,12,15a-tetrahydroxy-16-methoxy-3,14-dimethyl-1,2,6,7,7a,8,15,15a-octahydro-2-azahexaphene-1,8,15-trione

Traditional Name

(7aS,15aR)-11-chloro-9,10,12,15a-tetrahydroxy-16-methoxy-3,14-dimethyl-2,6,7,7a-tetrahydro-2-azahexaphene-1,8,15-trione

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)NC(C)=CC2=CC2=C1C1(O)C(CC2)C(=O)C2=C(O)C3=C(O)C(Cl)=C(O)C=C3C(C)=C2C1=O

InChI Identifier

InChI=1S/C28H22ClNO8/c1-9-6-12-7-11-4-5-14-22(32)19-16(10(2)13-8-15(31)21(29)24(34)18(13)23(19)33)26(35)28(14,37)20(11)25(38-3)17(12)27(36)30-9/h6-8,14,31,33-34,37H,4-5H2,1-3H3,(H,30,36)

InChI Key

YFSXWCSVEGSUER-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
Streptomyces	NPAtlas	9917003
Streptomyces sp. A19412	Bacteria	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Phenanthrene
Chloronaphthalene
1-naphthol
2-naphthol
Tetralin
Naphthalene
Isoquinoline
Quinone
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Hydroxypyridine
Methylpyridine
Aryl halide
Pyridine
Aryl chloride
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Ketone
Organoheterocyclic compound
Azacycle
Ether
Polyol
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
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	3.17	ALOGPS
logP	4.06	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	140.74 m³·mol⁻¹	ChemAxon
Polarizability	54.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009208

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8025798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9850085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsukamoto M, Nakajima S, Arakawa H, Sugiura Y, Suzuki H, Hirayama M, Kamiya S, Teshima Y, Kondo H, Kojiri K, Suda H: A new antitumor antibiotic, BE-19412A, produced by a streptomycete. J Antibiot (Tokyo). 1998 Oct;51(10):908-14. doi: 10.7164/antibiotics.51.908. [PubMed:9917003 ]

Showing NP-Card for BE-19412A (NP0023891)

MOL for NP0023891 (BE-19412A)

3D MOL for NP0023891 (BE-19412A)

3D SDF for NP0023891 (BE-19412A)

3D-SDF for NP0023891 (BE-19412A)

PDB for NP0023891 (BE-19412A)

3D PDB for NP0023891 (BE-19412A)

SMILES for NP0023891 (BE-19412A)

INCHI for NP0023891 (BE-19412A)

Structure for NP0023891 (BE-19412A)

3D Structure for NP0023891 (BE-19412A)