NP-MRD: Showing NP-Card for BMS-192548 (NP0022189)

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Record Information

Version

2.0

Created at

2021-01-06 07:24:48 UTC

Updated at

2021-07-15 17:38:22 UTC

NP-MRD ID

NP0022189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BMS-192548

Provided By

NPAtlas

Description

BMS-192548 is found in Aspergillus. BMS-192548 was first documented in 1995 (PMID: 7490206). Based on a literature review very few articles have been published on 3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione (PMID: 21866960).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105213D          

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     RDKit          3D

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M  END


  Mrv1652306242105213D          

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 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 14  3  1  0  0  0  0
 27 16  1  0  0  0  0
 13  7  1  0  0  0  0
 29 10  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4 34  1  0  0  0  0
  6 35  1  0  0  0  0
  9 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@@]4(O[H])C(O[H])=C(C(=O)C([H])([H])[H])C(=O)C([H])([H])[C@@]4(O[H])C([H])([H])C3=C([H])C2=C([H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23,25-26,28-29H,6-7H2,1-2H3/t20-,21-/m0/s1

> <INCHI_KEY>
GEIAHRUFSQGALU-UHFFFAOYSA-N

> <FORMULA>
C21H18O9

> <MOLECULAR_WEIGHT>
414.366

> <EXACT_MASS>
414.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62887918188832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,12aS)-3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.8809338263333334

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.727556901577548

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5110600087785833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6884817346590957

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
103.59729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,12aS)-3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,12-dihydrotetracene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.4563    0.2834    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    1.0750    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    0.4549    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.8656    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -1.5136    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.8061    1.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.7279    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -1.2712    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -2.5784    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -0.4975    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.8390   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    1.3840   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    0.6087    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.1771    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.6116   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.7746   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8485    0.3590   -2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.5781   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    1.2883   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    1.6530   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    0.5883   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867    0.8451    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    0.1611    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    1.6697    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.2598    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -0.9558    1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.4760   -0.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4491   -1.4476   -1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -1.0148    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -1.9665    0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817   -0.0231    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    0.7912    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313   -0.6299    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -1.4742    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -3.5179    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -3.1609    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    2.4217   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    2.2193   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    1.9298    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    2.4865   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    0.3616   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    2.6633   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    1.4672   -3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    0.4507    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -0.9353    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    0.3921    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.6148    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.0654   -2.7160 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 14  3  1  0
 27 16  1  0
 13  7  1  0
 29 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  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       7.456   0.283   0.916  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.330   1.075   0.570  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.086   0.455   0.549  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.913  -0.866   0.844  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.667  -1.514   0.828  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.547  -2.806   1.124  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.570  -0.728   0.488  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.272  -1.271   0.442  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.094  -2.578   0.730  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.177  -0.498   0.107  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.347   0.839  -0.193  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.593   1.384  -0.155  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.700   0.609   0.183  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.964   1.177   0.220  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.878   1.612  -0.549  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.725   0.775  -1.513  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.849   0.359  -2.518  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.803   1.578  -2.159  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.151   1.288  -1.624  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.145   1.653  -2.272  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.364   0.588  -0.359  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.587   0.845   0.437  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.849   0.161   1.722  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.440   1.670   0.021  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.427  -0.260   0.012  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.591  -0.956   1.225  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.227  -0.476  -0.830  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.449  -1.448  -1.813  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.171  -1.015   0.066  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.471  -1.966   0.822  0.00  0.00           O+0
HETATM   31  H   UNK     0       7.382  -0.023   1.980  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.412   0.791   0.686  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.431  -0.630   0.288  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.756  -1.474   1.106  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.930  -3.518   1.212  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.318  -3.161   0.750  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.740   2.422  -0.385  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.065   2.219  -0.018  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.452   1.930   0.325  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.538   2.486  -1.139  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.083   0.362  -2.202  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.570   2.663  -1.975  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.853   1.467  -3.263  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.850   0.451   2.086  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.901  -0.935   1.486  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.076   0.392   2.485  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.972  -0.615   1.976  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.495  -1.065  -2.716  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   35                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   36                                                       
CONECT   10    8   11   29                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13    3   38                                                  
CONECT   15   11   16   39   40                                             
CONECT   16   15   17   18   27                                             
CONECT   17   16   41                                                       
CONECT   18   16   19   42   43                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   44   45   46                                             
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25   47                                                       
CONECT   27   25   28   29   16                                             
CONECT   28   27   48                                                       
CONECT   29   27   30   10                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    9                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   26                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    7.4563    0.2834    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303    1.0750    0.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    0.4549    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.8656    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -1.5136    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -2.8061    1.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.7279    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -1.2712    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936   -2.5784    0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -0.4975    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    0.8390   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    1.3840   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    0.6087    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    1.1771    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    1.6116   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    0.7746   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8485    0.3590   -2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.5781   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    1.2883   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    1.6530   -2.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644    0.5883   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867    0.8451    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    0.1611    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    1.6697    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -0.2598    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -0.9558    1.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -0.4760   -0.8302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4491   -1.4476   -1.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -1.0148    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -1.9665    0.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817   -0.0231    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    0.7912    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4313   -0.6299    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -1.4742    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -3.5179    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -3.1609    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    2.4217   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    2.2193   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    1.9298    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376    2.4865   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    0.3616   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    2.6633   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    1.4672   -3.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504    0.4507    2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -0.9353    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    0.3921    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -0.6148    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -1.0654   -2.7160 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  2  0
 14  3  1  0
 27 16  1  0
 13  7  1  0
 29 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
 28 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Acetyl-1,4,4a,5,11,12a-hexahydro-3,4a,10,12,12a-pentahydroxy-8-methoxy-1,11-naphthacenedione	MeSH

Chemical Formula

C₂₁H₁₈O₉

Average Mass

414.3660 Da

Monoisotopic Mass

414.09508 Da

IUPAC Name

(4aS,12aS)-3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione

Traditional Name

(4aS,12aS)-3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,12-dihydrotetracene-2,5-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=CC3=C(C(O)=C2C(O)=C1)C(=O)C1(O)C(O)=C(C(C)=O)C(=O)CC1(O)C3

InChI Identifier

InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23,25-26,28-29H,6-7H2,1-2H3

InChI Key

GEIAHRUFSQGALU-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
Aspergillus	NPAtlas	7490206

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	2.07	ALOGPS
logP	0.88	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.6 m³·mol⁻¹	ChemAxon
Polarizability	40.63 Å³	ChemAxon
Number of Rings	4	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

NPA002516

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8063660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9887988

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kodukula K, Arcuri M, Cutrone JQ, Hugill RM, Lowe SE, Pirnik DM, Shu YZ, Fernandes PB, Seethala R: BMS-192548, a tetracyclic binding inhibitor of neuropeptide Y receptors, from Aspergillus niger WB2346. I. Taxonomy, fermentation, isolation and biological activity. J Antibiot (Tokyo). 1995 Oct;48(10):1055-9. doi: 10.7164/antibiotics.48.1055. [PubMed:7490206 ]
Li Y, Chooi YH, Sheng Y, Valentine JS, Tang Y: Comparative characterization of fungal anthracenone and naphthacenedione biosynthetic pathways reveals an alpha-hydroxylation-dependent Claisen-like cyclization catalyzed by a dimanganese thioesterase. J Am Chem Soc. 2011 Oct 5;133(39):15773-85. doi: 10.1021/ja206906d. Epub 2011 Sep 14. [PubMed:21866960 ]

Showing NP-Card for BMS-192548 (NP0022189)

MOL for NP0022189 (BMS-192548)

3D MOL for NP0022189 (BMS-192548)

3D SDF for NP0022189 (BMS-192548)

3D-SDF for NP0022189 (BMS-192548)

PDB for NP0022189 (BMS-192548)

3D PDB for NP0022189 (BMS-192548)

SMILES for NP0022189 (BMS-192548)

INCHI for NP0022189 (BMS-192548)

Structure for NP0022189 (BMS-192548)

3D Structure for NP0022189 (BMS-192548)