NP-MRD: Showing NP-Card for Sch 54445 (NP0023439)

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Record Information

Version

2.0

Created at

2021-01-06 08:31:15 UTC

Updated at

2021-07-15 17:41:45 UTC

NP-MRD ID

NP0023439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sch 54445

Provided By

NPAtlas

Description

Sch 54445 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Sch 54445 is found in Actinoplanes. Sch 54445 was first documented in 1997 (PMID: 9170295). Based on a literature review very few articles have been published on sch 54445 (PMID: 29924612).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105423D          

 71 77  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
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 33 63  1  1
 36 64  1  1
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  1
 42 69  1  0
 42 70  1  0
 42 71  1  0
M  END


  Mrv1652306242105423D          

 71 77  0  0  0  0            999 V2000
   -7.8062   -0.6696    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9192    1.6135   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9178    2.6317   -1.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4605    2.9405   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6899    3.8026   -1.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    3.5044   -1.6979 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6444    2.7140   -0.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863    0.6226    0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -0.3865    1.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9645   -1.7305    1.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6391    0.7475    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384    0.4229    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 17  5  1  0  0  0  0
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 14  7  1  0  0  0  0
 34 22  1  0  0  0  0
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  6 52  1  0  0  0  0
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 42 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)N(N([H])[H])C(=C([H])C2=C(Cl)C2=C1C1=C(O[H])C3=C(O[C@]4([H])[C@]([H])(OC([H])([H])[H])C([H])=C([H])[C@]([H])(O[H])[C@]4([H])C3=O)C3=C1[C@]([H])(OC([H])([H])O3)C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10-,14-,15+,16+,19+,27+/m0/s1

> <INCHI_KEY>
LGOPVBMUGSRUOT-NLGWJYKOSA-N

> <FORMULA>
C30H29ClN2O9

> <MOLECULAR_WEIGHT>
597.02

> <EXACT_MASS>
596.1561582

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
61.632918755761814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13R,20S,21R,24S,25S)-6-amino-7-[(2S)-butan-2-yl]-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(28),2(11),3,7,9,17(29),18(27),22-octaene-5,26-dione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.350916636999999

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.753076760635615

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.022801842832702

> <JCHEM_PKA_STRONGEST_BASIC>
2.6240148968349613

> <JCHEM_POLAR_SURFACE_AREA>
161.01

> <JCHEM_REFRACTIVITY>
154.8482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13R,20S,21R,24S,25S)-6-amino-7-[(2S)-butan-2-yl]-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(28),2(11),3,7,9,17(29),18(27),22-octaene-5,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
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   -1.0243    3.5486   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3886    3.5207    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.8554   -2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    4.3833   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103   -0.1088    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -2.4164    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -3.1828   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -2.2946   -1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -1.4567   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    0.1493   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -1.3273    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937   -0.1182    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4536   -0.1788    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212    1.3389    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
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 11 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  2  0
 23 24  1  0
 24 25  2  0
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 33 34  1  0
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 17  5  1  0
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 42 69  1  0
 42 70  1  0
 42 71  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      -7.806  -0.670   1.672  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.703   0.347   0.595  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.036  -0.124  -0.677  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.749  -1.260  -1.300  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.600  -0.323  -0.410  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.750   0.750  -0.669  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.385   0.645  -0.453  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.603   1.729  -0.720  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -3.332   3.207  -1.328  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      -1.238   1.696  -0.524  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.656   0.522  -0.045  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.416  -0.584   0.232  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.978  -1.757   0.685  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.805  -0.507   0.022  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.678  -1.544   0.265  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.234  -2.628   0.698  0.00  0.00           O+0
HETATM   17  N   UNK     0      -5.030  -1.424   0.046  0.00  0.00           N+0
HETATM   18  N   UNK     0      -5.784  -2.560   0.324  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.799   0.463   0.014  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.424  -0.583   0.651  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.823  -1.677   1.123  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.802  -0.512   0.829  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.535   0.566   0.385  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.919   1.613  -0.252  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.547   1.556  -0.436  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.918   2.632  -1.208  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.461   2.941  -0.743  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.690   3.803  -1.226  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.944   3.504  -1.698  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.644   2.714  -0.711  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.886   0.623   0.565  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.627  -0.387   1.196  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.965  -1.730   1.080  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.529  -1.549   1.533  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.987  -2.201   2.419  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.066  -2.264  -0.299  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.799  -2.684  -0.783  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.646  -1.375  -1.321  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.566  -0.482  -0.994  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.968  -0.430   0.439  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.639   0.748   0.732  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.838   0.423   1.400  0.00  0.00           C+0
HETATM   43  H   UNK     0      -8.506  -0.332   2.496  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.832  -0.801   2.218  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.219  -1.631   1.331  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.120   1.216   0.983  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.742   0.663   0.328  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.131   0.748  -1.403  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.618  -0.843  -1.899  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.201  -2.000  -0.644  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.113  -1.729  -2.108  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.149   1.681  -1.043  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.328  -2.629   0.926  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.048  -2.897   1.274  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.131  -3.158  -0.466  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.168  -2.501   1.578  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.824   2.236  -2.274  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.024   3.549  -1.488  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.389   3.521   0.229  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.876   2.855  -2.596  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.543   4.383  -1.974  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.810  -0.109   2.263  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.438  -2.416   1.839  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.734  -3.183  -0.275  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.603  -2.295  -1.671  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.307  -1.457  -2.377  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.967   0.149  -1.768  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.495  -1.327   0.776  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.594  -0.118   2.325  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.454  -0.179   0.686  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.421   1.339   1.622  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4    5   48                                             
CONECT    4    3   49   50   51                                             
CONECT    5    3    6   17                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   27                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   53                                                       
CONECT   14   12   15    7                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18    5                                                  
CONECT   18   17   54   55                                                  
CONECT   19   11   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   56                                                       
CONECT   22   20   23   34                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   19                                                  
CONECT   26   25   27   28   57                                             
CONECT   27   26   10   58   59                                             
CONECT   28   26   29                                                       
CONECT   29   28   30   60   61                                             
CONECT   30   29   24                                                       
CONECT   31   23   32                                                       
CONECT   32   31   33   40   62                                             
CONECT   33   32   34   36   63                                             
CONECT   34   33   35   22                                                  
CONECT   35   34                                                            
CONECT   36   33   37   38   64                                             
CONECT   37   36   65                                                       
CONECT   38   36   39   66                                                  
CONECT   39   38   40   67                                                  
CONECT   40   39   41   32   68                                             
CONECT   41   40   42                                                       
CONECT   42   41   69   70   71                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    6                                                            
CONECT   53   13                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   21                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   42                                                            
CONECT   70   42                                                            
CONECT   71   42                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

RDKit          3D

71 77  0  0  0  0  0  0  0  0999 V2000
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   -3.3855    0.6447   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3315    3.2070   -1.3278 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6555    0.5224   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8045   -0.5066    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7986   -2.6839   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9683   -0.4304    0.4386 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6391    0.7475    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384    0.4229    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5058   -0.3319    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3068   -1.4567   -2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    0.1493   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -1.3273    0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5937   -0.1182    2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4536   -0.1788    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4212    1.3389    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 17  5  1  0
 25 19  1  0
 40 32  1  0
 14  7  1  0
 34 22  1  0
 27 10  1  0
 30 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  6
  4 49  1  0
  4 50  1  0
  4 51  1  0
  6 52  1  0
 13 53  1  0
 18 54  1  0
 18 55  1  0
 21 56  1  0
 26 57  1  6
 27 58  1  0
 27 59  1  0
 29 60  1  0
 29 61  1  0
 32 62  1  1
 33 63  1  1
 36 64  1  1
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  1
 42 69  1  0
 42 70  1  0
 42 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₉ClN₂O₉

Average Mass

597.0200 Da

Monoisotopic Mass

596.15616 Da

IUPAC Name

(13R,20S,21R,24S,25S)-6-amino-7-[(2S)-butan-2-yl]-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(28),2(11),3,7,9,17(29),18(27),22-octaene-5,26-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C1=CC2=C(C(O)=C3C(C[C@H]4OCOC5=C6O[C@@H]7[C@H](OC)C=C[C@H](O)[C@@H]7C(=O)C6=C(O)C3=C45)=C2Cl)C(=O)N1N

InChI Identifier

InChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1

InChI Key

LGOPVBMUGSRUOT-NLGWJYKOSA-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
Actinoplanes	NPAtlas	9170295

Species Where Detected

Species Name	Source	Reference
Actinoplanes sp.	KNApSAcK Database	22123792

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	3.24	ALOGPS
logP	4.35	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	2.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	154.85 m³·mol⁻¹	ChemAxon
Polarizability	61.63 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002511

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050218

Chemspider ID

8229813

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10054253

PDB ID

Not Available

ChEBI ID

66180

Good Scents ID

Not Available

References

General References

Annang F, Perez-Victoria I, Perez-Moreno G, Domingo E, Gonzalez I, Tormo JR, Martin J, Ruiz-Perez LM, Genilloud O, Gonzalez-Pacanowska D, Vicente F, Reyes F: MDN-0185, an Antiplasmodial Polycyclic Xanthone Isolated from Micromonospora sp. CA-256353. J Nat Prod. 2018 Jul 27;81(7):1687-1691. doi: 10.1021/acs.jnatprod.8b00323. Epub 2018 Jun 20. [PubMed:29924612 ]
Chu M, Truumees I, Mierzwa R, Terracciano J, Patel M, Loebenberg D, Kaminski JJ, Das P, Puar MS: Sch 54445: a new polycyclic xanthone with highly potent antifungal activity produced by Actinoplanes sp. J Nat Prod. 1997 May;60(5):525-8. doi: 10.1021/np960737v. [PubMed:9170295 ]

Showing NP-Card for Sch 54445 (NP0023439)

MOL for NP0023439 (Sch 54445)

3D MOL for NP0023439 (Sch 54445)

3D SDF for NP0023439 (Sch 54445)

3D-SDF for NP0023439 (Sch 54445)

PDB for NP0023439 (Sch 54445)

3D PDB for NP0023439 (Sch 54445)

SMILES for NP0023439 (Sch 54445)

INCHI for NP0023439 (Sch 54445)

Structure for NP0023439 (Sch 54445)

3D Structure for NP0023439 (Sch 54445)