NP-MRD: Showing NP-Card for DC-52 (NP0021969)

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Record Information

Version

2.0

Created at

2021-01-06 07:12:27 UTC

Updated at

2021-07-15 17:37:47 UTC

NP-MRD ID

NP0021969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DC-52

Provided By

NPAtlas

Description

DC-52 is found in Streptomyces melanovinaceus and Streptomyces melanovinaceus nov. sp.. DC-52 was first documented in 1983 (PMID: 6874563). Based on a literature review very few articles have been published on Quinocarcin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105203D          

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     RDKit          3D

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 21 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])C([H])([H])[C@]2([H])N(C([H])([H])[H])[C@@]1([H])[C@@]1([H])N3[C@]2([H])OC([H])([H])[C@@]3([H])C2=C(C([H])=C([H])C([H])=C2OC([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/t10-,11+,12+,13+,16-,17-/m1/s1

> <INCHI_KEY>
VOUMVHRRAVBACH-RXCQEBQVSA-N

> <FORMULA>
C18H22N2O4

> <MOLECULAR_WEIGHT>
330.384

> <EXACT_MASS>
330.157957196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95539351408284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5S,6R,9R)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.1^{2,5}.0^{6,17}.0^{10,15}]octadeca-10(15),11,13-triene-3-carboxylic acid

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.9469034241096539

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.119166972053573

> <JCHEM_PKA_STRONGEST_BASIC>
7.989383942820374

> <JCHEM_POLAR_SURFACE_AREA>
62.24000000000001

> <JCHEM_REFRACTIVITY>
86.54339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5S,6R,9R)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.1^{2,5}.0^{6,17}.0^{10,15}]octadeca-10(15),11,13-triene-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    4.1184   -1.2759   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -1.3322   -1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -0.3758   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.6096   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    1.5431    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.4974    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.4909    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.4349    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -1.4673    0.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4315   -1.6989   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -1.8047   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -1.5831   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6545   -0.5949   -0.4175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1458    0.6210   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.4017   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0369    2.7751   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    3.7713   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    2.9915    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    0.6879    1.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7711   -0.3221    1.6219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3909    0.4359    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.2815    0.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -0.0368    0.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.0034    1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -1.3604   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -0.2462   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0592   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    0.6301   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    2.3033    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.2269    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.4603    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -2.5521   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.7562   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -2.5664   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -1.0543   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.1598   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    0.3214   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.4548   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    3.0503    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.4028    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.8566    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.0351    3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    1.5068    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -2.0297    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.0856    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -0.6781    2.8691 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
  8  3  1  0
 22  9  1  0
 21  7  1  0
 22 12  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  1
 10 32  1  0
 10 33  1  0
 12 34  1  1
 13 35  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  6
 18 39  1  0
 19 40  1  1
 20 41  1  1
 21 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 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       4.118  -1.276  -2.323  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.971  -1.332  -1.498  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.848  -0.376  -0.503  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.821   0.610  -0.318  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.641   1.543   0.700  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.525   1.497   1.511  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.573   0.491   1.291  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.729  -0.435   0.298  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.729  -1.467   0.088  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.432  -1.699  -1.393  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.926  -1.805  -1.534  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.526  -1.583  -0.308  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.655  -0.595  -0.418  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.146   0.621  -1.164  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.474   1.402  -0.046  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.037   2.775  -0.097  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.318   3.771  -0.285  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.409   2.991   0.065  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.832   0.688   1.222  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.771  -0.322   1.622  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.391   0.436   2.147  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.537  -1.282   0.637  0.00  0.00           N+0
HETATM   23  N   UNK     0      -3.036  -0.037   0.854  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.440  -1.003   1.825  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.049  -1.360  -1.693  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.158  -0.246  -2.755  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.102  -2.059  -3.104  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.690   0.630  -0.964  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.382   2.303   0.850  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.392   2.227   2.301  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.136  -2.460   0.446  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.000  -2.552  -1.802  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.745  -0.756  -1.909  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.006  -2.566  -0.021  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.523  -1.054  -0.927  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.994   1.160  -1.605  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.399   0.321  -1.938  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.401   1.455  -0.214  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.735   3.050   1.021  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.029   1.403   2.054  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.229  -0.857   2.513  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.739   0.035   3.146  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.119   1.507   2.389  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.068  -2.030   1.636  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.564  -1.086   1.757  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.235  -0.678   2.869  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   22   31                                             
CONECT   10    9   11   32   33                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   22   34                                             
CONECT   13   12   14   23   35                                             
CONECT   14   13   15   36   37                                             
CONECT   15   14   16   19   38                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   39                                                       
CONECT   19   15   20   23   40                                             
CONECT   20   19   21   22   41                                             
CONECT   21   20    7   42   43                                             
CONECT   22   20    9   12                                                  
CONECT   23   19   24   13                                                  
CONECT   24   23   44   45   46                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
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
    4.1184   -1.2759   -2.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -1.3322   -1.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -0.3758   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.6096   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    1.5431    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    1.4974    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.4909    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -0.4349    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -1.4673    0.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4315   -1.6989   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -1.8047   -1.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -1.5831   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6545   -0.5949   -0.4175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1458    0.6210   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    1.4017   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0369    2.7751   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    3.7713   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    2.9915    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8321    0.6879    1.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7711   -0.3221    1.6219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3909    0.4359    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373   -1.2815    0.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -0.0368    0.8543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -1.0034    1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -1.3604   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -0.2462   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0592   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    0.6301   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    2.3033    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.2269    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -2.4603    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -2.5521   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -0.7562   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -2.5664   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -1.0543   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.1598   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    0.3214   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.4548   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    3.0503    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.4028    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.8566    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.0351    3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    1.5068    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -2.0297    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -1.0856    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -0.6781    2.8691 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
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
  8  3  1  0
 22  9  1  0
 21  7  1  0
 22 12  1  0
 23 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  9 31  1  1
 10 32  1  0
 10 33  1  0
 12 34  1  1
 13 35  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  6
 18 39  1  0
 19 40  1  1
 20 41  1  1
 21 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Isoquinocarcin	MeSH
Quinocarmycin	MeSH
Quinocarmycin citrate	MeSH
(1S,2R,3R,5S,6R,9R)-11-Methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.1,.0,.0,]octadeca-10(15),11,13-triene-3-carboxylate	Generator

Chemical Formula

C₁₈H₂₂N₂O₄

Average Mass

330.3840 Da

Monoisotopic Mass

330.15796 Da

IUPAC Name

(1S,2R,3R,5S,6R,9R)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.1^{2,5}.0^{6,17}.0^{10,15}]octadeca-10(15),11,13-triene-3-carboxylic acid

Traditional Name

(1S,2R,3R,5S,6R,9R)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.1^{2,5}.0^{6,17}.0^{10,15}]octadeca-10(15),11,13-triene-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1[C@@H]1CO[C@@H]3[C@@H]4C[C@H]([C@H]([C@H](C2)N13)N4C)C(O)=O

InChI Identifier

InChI=1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/t10-,11+,12+,13+,16-,17-/m1/s1

InChI Key

VOUMVHRRAVBACH-RXCQEBQVSA-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 melanovinaceus	NPAtlas	6874563
Streptomyces melanovinaceus nov. sp.	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.08	ALOGPS
logP	-0.95	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	7.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.54 m³·mol⁻¹	ChemAxon
Polarizability	33.96 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	No	ChemAxon

External Links

NPAtlas ID

NPA020123

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018500

Chemspider ID

139425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

158486

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takahashi K, Tomita F: DC-52, a novel antitumor antibiotic. 2. Isolation, physico-chemical characteristics and structure determination. J Antibiot (Tokyo). 1983 May;36(5):468-70. doi: 10.7164/antibiotics.36.468. [PubMed:6874563 ]

Showing NP-Card for DC-52 (NP0021969)

MOL for NP0021969 (DC-52)

3D MOL for NP0021969 (DC-52)

3D SDF for NP0021969 (DC-52)

3D-SDF for NP0021969 (DC-52)

PDB for NP0021969 (DC-52)

3D PDB for NP0021969 (DC-52)

SMILES for NP0021969 (DC-52)

INCHI for NP0021969 (DC-52)

Structure for NP0021969 (DC-52)

3D Structure for NP0021969 (DC-52)