NP-MRD: Showing NP-Card for 0231A (NP0003814)

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Record Information

Version

2.0

Created at

2020-12-09 00:57:33 UTC

Updated at

2021-07-15 16:47:27 UTC

NP-MRD ID

NP0003814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

0231A

Provided By

NPAtlas

Description

0231A is found in Streptomyces. 0231A was first documented in 2001 (PMID: 11513041). Based on a literature review very few articles have been published on 7,9,9-trimethoxy-13-methyl-10-azapentacyclo[9.7.1.0²,¹⁰.0³,⁸.0¹⁵,¹⁹]Nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117503D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117503D          

 46 50  0  0  0  0            999 V2000
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 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1[H])C(OC([H])([H])[H])(OC([H])([H])[H])N1C3=C([H])C(=C([H])C4=C3C(=C21)C(=O)C([H])=C4[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO4/c1-12-10-13-8-9-16(24)19-18(13)15(11-12)23-21(19)14-6-5-7-17(25-2)20(14)22(23,26-3)27-4/h5-11H,1-4H3

> <INCHI_KEY>
OMSDVVDZQAJLKL-UHFFFAOYSA-N

> <FORMULA>
C22H19NO4

> <MOLECULAR_WEIGHT>
361.397

> <EXACT_MASS>
361.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77854082042809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,9,9-trimethoxy-13-methyl-10-azapentacyclo[9.7.1.0^{2,10}.0^{3,8}.0^{15,19}]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
4.453994063666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.802729652362896

> <JCHEM_PKA_STRONGEST_BASIC>
-4.068933786813516

> <JCHEM_POLAR_SURFACE_AREA>
49.690000000000005

> <JCHEM_REFRACTIVITY>
104.75699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9,9-trimethoxy-13-methyl-10-azapentacyclo[9.7.1.0^{2,10}.0^{3,8}.0^{15,19}]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    5.2398   -0.8775    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -0.8368    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    0.3160    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    1.3925    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    2.5252    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    2.5371    1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.4691    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.3443    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.7095    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -0.9954   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -1.8686   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.7484    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -2.5033    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.0057   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.2035    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    1.8286    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    0.9229   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.0926   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639    0.0686   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -1.0942   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -2.2113   -2.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.2221   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -0.2139   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    2.3635   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    3.2936    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    3.1052    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    3.9592    1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -1.8620    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -0.1071    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -0.7663    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    1.3154    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    3.3803    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    3.4231    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.5912   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -2.9348   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -1.8653   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -3.0230    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -3.3888    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.9834    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    0.2173   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -2.2535   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -2.1368   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -3.1960   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.1388   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317    2.5328   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    4.2429    0.5345 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8  3  1  0
 23 14  1  0
 15  7  1  0
 26 16  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  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       5.240  -0.878   1.155  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.883  -0.837   0.793  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.139   0.316   1.080  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.724   1.393   1.697  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.995   2.525   1.968  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.666   2.537   1.597  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.057   1.469   0.977  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.791   0.344   0.715  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.941  -0.710   0.042  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.633  -0.995  -1.092  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.207  -1.869  -2.009  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.714  -1.748   0.877  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.613  -2.503   1.480  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.329  -0.006  -0.130  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.259   1.204   0.428  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.504   1.829   0.281  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.286   0.923  -0.386  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.592   1.093  -0.747  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.264   0.069  -1.418  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.570  -1.094  -1.692  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.267  -2.211  -2.411  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.249  -1.222  -1.308  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.571  -0.214  -0.643  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.209   2.364  -0.388  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.514   3.294   0.260  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.100   3.105   0.651  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.450   3.959   1.250  0.00  0.00           O+0
HETATM   28  H   UNK     0       5.640  -1.862   0.809  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.846  -0.107   0.641  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.293  -0.766   2.261  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.771   1.315   1.959  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.466   3.380   2.461  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.109   3.423   1.812  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.264  -1.591  -2.515  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.179  -2.935  -1.667  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.964  -1.865  -2.858  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.350  -3.023   0.816  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.078  -3.389   2.041  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.157  -1.983   2.282  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.294   0.217  -1.697  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.988  -2.253  -3.472  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.356  -2.137  -2.317  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.986  -3.196  -1.938  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.743  -2.139  -1.521  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.232   2.533  -0.656  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.956   4.243   0.535  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   12   14                                             
CONECT   10    9   11                                                       
CONECT   11   10   34   35   36                                             
CONECT   12    9   13                                                       
CONECT   13   12   37   38   39                                             
CONECT   14    9   15   23                                                  
CONECT   15   14   16    7                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   41   42   43                                             
CONECT   22   20   23   44                                                  
CONECT   23   22   14   17                                                  
CONECT   24   18   25   45                                                  
CONECT   25   24   26   46                                                  
CONECT   26   25   27   16                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    5.2398   -0.8775    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826   -0.8368    0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    0.3160    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    1.3925    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    2.5252    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    2.5371    1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.4691    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.3443    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.7095    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -0.9954   -1.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -1.8686   -2.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.7484    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -2.5033    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -0.0057   -0.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    1.2035    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    1.8286    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856    0.9229   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.0926   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2639    0.0686   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -1.0942   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -2.2113   -2.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -1.2221   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -0.2139   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    2.3635   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    3.2936    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001    3.1052    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    3.9592    1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -1.8620    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458   -0.1071    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925   -0.7663    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    1.3154    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    3.3803    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    3.4231    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.5912   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -2.9348   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638   -1.8653   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -3.0230    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -3.3888    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.9834    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2942    0.2173   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -2.2535   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -2.1368   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -3.1960   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -2.1388   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2317    2.5328   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    4.2429    0.5345 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8  3  1  0
 23 14  1  0
 15  7  1  0
 26 16  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉NO₄

Average Mass

361.3970 Da

Monoisotopic Mass

361.13141 Da

IUPAC Name

7,9,9-trimethoxy-13-methyl-10-azapentacyclo[9.7.1.0^{2,10}.0^{3,8}.0^{15,19}]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one

Traditional Name

7,9,9-trimethoxy-13-methyl-10-azapentacyclo[9.7.1.0^{2,10}.0^{3,8}.0^{15,19}]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(OC)(OC)N1C3=C4C(=C21)C(=O)C=CC4=CC(C)=C3

InChI Identifier

InChI=1S/C22H19NO4/c1-12-10-13-8-9-16(24)19-18(13)15(11-12)23-21(19)14-6-5-7-17(25-2)20(14)22(23,26-3)27-4/h5-11H,1-4H3

InChI Key

OMSDVVDZQAJLKL-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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	11513041

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. HKI 0231	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Naphthalene
Indole
Indole or derivatives
Anisole
Phenol ether
Aryl ketone
Alkyl aryl ether
Benzenoid
Pyrrole
Vinylogous amide
Heteroaromatic compound
Ketone
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen 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	3.08	ALOGPS
logP	4.45	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.8	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.76 m³·mol⁻¹	ChemAxon
Polarizability	39.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020556

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015955

Chemspider ID

8604085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10428657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kleinwachter P, Schlegel B, Groth I, Hartl A, Grafe U: New inhibitors of 3alpha-hydroxysteriod dehydrogenase, 0231A and 0231B from Streptomyces sp. HKI 0231. J Antibiot (Tokyo). 2001 Jun;54(6):510-2. doi: 10.7164/antibiotics.54.510. [PubMed:11513041 ]

Showing NP-Card for 0231A (NP0003814)

MOL for NP0003814 (0231A)

3D MOL for NP0003814 (0231A)

3D SDF for NP0003814 (0231A)

3D-SDF for NP0003814 (0231A)

PDB for NP0003814 (0231A)

3D PDB for NP0003814 (0231A)

SMILES for NP0003814 (0231A)

INCHI for NP0003814 (0231A)

Structure for NP0003814 (0231A)

3D Structure for NP0003814 (0231A)