NP-MRD: Showing NP-Card for Nocatrione A (NP0013399)

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Record Information

Version

2.0

Created at

2021-01-05 22:46:32 UTC

Updated at

2021-07-15 17:14:22 UTC

NP-MRD ID

NP0013399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocatrione A

Provided By

NPAtlas

Description

Nocatrione A is found in Nocardiopsis. Nocatrione A was first documented in 2014 (PMID: 25317775). Based on a literature review very few articles have been published on 3,8,10,11-tetrahydroxy-2-(4-hydroxy-2-oxo-2H-pyran-6-yl)-1-methyl-5,12-dihydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119363D          

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M  END

     RDKit          3D

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  Mrv1652306242119363D          

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 28 21  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  5 37  1  0  0  0  0
  7 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=O)OC(=C1[H])C1=C(O[H])C([H])=C2C(=O)C3=C([H])C4=C([H])C(O[H])=C([H])C(O[H])=C4C(O[H])=C3C(=O)C2=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H14O9/c1-8-18-13(7-15(28)19(8)16-5-11(26)6-17(29)33-16)22(30)12-3-9-2-10(25)4-14(27)20(9)24(32)21(12)23(18)31/h2-7,25-28,32H,1H3

> <INCHI_KEY>
YXJSJXZHFGDOKO-UHFFFAOYSA-N

> <FORMULA>
C24H14O9

> <MOLECULAR_WEIGHT>
446.367

> <EXACT_MASS>
446.063782031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.34587537711346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8,10,11-tetrahydroxy-2-(4-hydroxy-2-oxo-2H-pyran-6-yl)-1-methyl-5,12-dihydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.5290105969999996

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.981224365877994

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.248218945394081

> <JCHEM_PKA_STRONGEST_BASIC>
-5.819707167144128

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
118.17889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8,10,11-tetrahydroxy-2-(4-hydroxy-6-oxopyran-2-yl)-1-methyltetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -2.0768   -1.7674   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -0.3191   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.1381   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    1.4867    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    2.3715    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    1.9204    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    2.8324    0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.5796   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    0.0551   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    0.4351    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -0.0994    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7757    0.3229    0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7930   -1.0363   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405   -1.3912   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -2.2614   -2.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -0.8550   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    1.9482    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    3.1599    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    1.0346    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    1.5433    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.7442    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.3146    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975    0.5159    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    1.0782    0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -0.8164    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497   -1.4006   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -2.7310   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.6001    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.1371   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -2.4497   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -0.3099    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -0.7931   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -2.0018   -0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -2.2815    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -2.0400   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -2.2136   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    3.4260    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.7794    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    1.1357    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7563    0.9969    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -1.4808   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    2.5923    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    2.3687    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    1.1498    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6064   -1.4460    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -3.4206   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -3.0778   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
  8  2  1  0
 16  9  1  0
 31 19  1  0
 32  3  1  0
 28 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  7 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 30 47  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      -2.077  -1.767  -0.311  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.885  -0.319  -0.164  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.577   0.138  -0.032  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.400   1.487   0.179  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.448   2.372   0.256  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.781   1.920   0.118  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.788   2.832   0.184  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.967   0.580  -0.088  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.298   0.055  -0.336  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.417   0.435   0.361  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.686  -0.099   0.097  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.776   0.323   0.829  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.793  -1.036  -0.895  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.641  -1.391  -1.569  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.757  -2.261  -2.485  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.496  -0.855  -1.274  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.982   1.948   0.306  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.192   3.160   0.499  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.103   1.035   0.215  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.397   1.543   0.346  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.512   0.744   0.271  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.786   1.315   0.411  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.898   0.516   0.336  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.186   1.078   0.475  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.730  -0.816   0.127  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.450  -1.401  -0.015  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.368  -2.731  -0.221  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.318  -0.600   0.059  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.024  -1.137  -0.076  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.885  -2.450  -0.281  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.919  -0.310   0.003  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.539  -0.793  -0.127  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.376  -2.002  -0.321  0.00  0.00           O+0
HETATM   34  H   UNK     0      -1.581  -2.281   0.584  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.158  -2.040  -0.113  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.746  -2.214  -1.241  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.293   3.426   0.423  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.742   2.779   0.059  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.375   1.136   1.199  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.756   0.997   1.557  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.767  -1.481  -1.134  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.520   2.592   0.510  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.887   2.369   0.575  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.617   1.150   1.398  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.606  -1.446   0.068  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.733  -3.421  -0.352  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.176  -3.078  -0.406  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   38                                                       
CONECT    8    6    9    2                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   40                                                       
CONECT   13   11   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   31                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   44                                                       
CONECT   25   23   26   45                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   46                                                       
CONECT   28   26   29   21                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   47                                                       
CONECT   31   29   32   19                                                  
CONECT   32   31   33    3                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   20                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   27                                                            
CONECT   47   30                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

RDKit          3D

47 51  0  0  0  0  0  0  0  0999 V2000
   -2.0768   -1.7674   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847   -0.3191   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.1381   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    1.4867    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    2.3715    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    1.9204    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    2.8324    0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675    0.5796   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    0.0551   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    0.4351    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855   -0.0994    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7757    0.3229    0.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7930   -1.0363   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6405   -1.3912   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568   -2.2614   -2.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961   -0.8550   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    1.9482    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    3.1599    0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027    1.0346    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    1.5433    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    0.7442    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.3146    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8975    0.5159    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    1.0782    0.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -0.8164    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497   -1.4006   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682   -2.7310   -0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -0.6001    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.1371   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845   -2.4497   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -0.3099    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -0.7931   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -2.0018   -0.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -2.2815    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578   -2.0400   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -2.2136   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927    3.4260    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    2.7794    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    1.1357    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7563    0.9969    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -1.4808   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    2.5923    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    2.3687    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    1.1498    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6064   -1.4460    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -3.4206   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -3.0778   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
  8  2  1  0
 16  9  1  0
 31 19  1  0
 32  3  1  0
 28 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  7 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
 30 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,8,10,11-Tetrahydroxy-2-(4-hydroxy-2-oxo-2H-pyran-6-yl)-1-methyltetracene-5,12-dione	MeSH

Chemical Formula

C₂₄H₁₄O₉

Average Mass

446.3670 Da

Monoisotopic Mass

446.06378 Da

IUPAC Name

3,8,10,11-tetrahydroxy-2-(4-hydroxy-2-oxo-2H-pyran-6-yl)-1-methyl-5,12-dihydrotetracene-5,12-dione

Traditional Name

3,8,10,11-tetrahydroxy-2-(4-hydroxy-6-oxopyran-2-yl)-1-methyltetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC1=C2C(=O)C3=C(C=C4C=C(O)C=C(O)C4=C3O)C(=O)C2=CC(O)=C1C1=CC(O)=CC(=O)O1

InChI Identifier

InChI=1S/C24H14O9/c1-8-18-13(7-15(28)19(8)16-5-11(26)6-17(29)33-16)22(30)12-3-9-2-10(25)4-14(27)20(9)24(32)21(12)23(18)31/h2-7,25-28,32H,1H3

InChI Key

YXJSJXZHFGDOKO-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
Nocardiopsis	NPAtlas	25317775

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	2.88	ALOGPS
logP	3.53	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.25	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	118.18 m³·mol⁻¹	ChemAxon
Polarizability	44.35 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

NPA014210

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34981275

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101888872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim MC, Hwang E, Kim T, Ham J, Kim SY, Kwon HC: Nocatriones A and B, photoprotective tetracenediones from a marine-derived Nocardiopsis sp. J Nat Prod. 2014 Oct 24;77(10):2326-30. doi: 10.1021/np5006086. Epub 2014 Oct 15. [PubMed:25317775 ]

Showing NP-Card for Nocatrione A (NP0013399)

MOL for NP0013399 (Nocatrione A)

3D MOL for NP0013399 (Nocatrione A)

3D SDF for NP0013399 (Nocatrione A)

3D-SDF for NP0013399 (Nocatrione A)

PDB for NP0013399 (Nocatrione A)

3D PDB for NP0013399 (Nocatrione A)

SMILES for NP0013399 (Nocatrione A)

INCHI for NP0013399 (Nocatrione A)

Structure for NP0013399 (Nocatrione A)

3D Structure for NP0013399 (Nocatrione A)