NP-MRD: Showing NP-Card for Ansaetherone (NP0007989)

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Record Information

Version

2.0

Created at

2020-12-09 05:36:10 UTC

Updated at

2021-07-15 16:59:07 UTC

NP-MRD ID

NP0007989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ansaetherone

Provided By

NPAtlas

Description

(6Z,7Z,9S,10R,11S)-6-ethylidene-3,14-dihydroxy-11-[(5-hydroxy-6-methyloxan-2-yl)oxy]-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.0¹²,¹⁶]Heptadeca-1(15),2,7,12(16),13-pentaen-5-one belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Ansaetherone is found in Streptomyces. Ansaetherone was first documented in 2008 (PMID: 18776684). Based on a literature review very few articles have been published on (6Z,7Z,9S,10R,11S)-6-ethylidene-3,14-dihydroxy-11-[(5-hydroxy-6-methyloxan-2-yl)oxy]-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.0¹²,¹⁶]Heptadeca-1(15),2,7,12(16),13-pentaen-5-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

 67 70  0  0  0  0            999 V2000
   -5.2293   -1.7314   -3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -2.3321   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.6127   -1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -2.3124   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.7694    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -2.1875    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -0.7819   -0.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6773    0.5181   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    1.6054    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424    2.6305    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    3.6277    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    3.6193    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    4.6270    2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    2.5576    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.5409    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8643   -1.1579   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0470   -1.1355   -2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0726   -1.1031   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1013    0.4726   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.1313   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    1.3998   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    2.1975    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    1.8047    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516    0.6015    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7904    3.6245    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2600    0.3206    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 31 64  1  1  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106063D          

 67 70  0  0  0  0            999 V2000
   -5.2293   -1.7314   -3.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -2.3321   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C3O[C@]([H])(\C(=C(\[H])/C(=C(\[H])C([H])([H])[H])/C(=O)[C@]([H])(C(=O)N2[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C2([H])[H])C3=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO7/c1-6-16-9-12(2)23-14(4)24(33-21-8-7-20(29)15(5)32-21)18-10-17(28)11-19(25(18)34-23)27-26(31)13(3)22(16)30/h6,9-11,13-15,20-21,23-24,28-29H,7-8H2,1-5H3,(H,27,31)/b12-9-,16-6-/t13-,14-,15+,20-,21+,23-,24+/m1/s1

> <INCHI_KEY>
JSYTVJCZLSFGTM-HXROKWGRSA-N

> <FORMULA>
C26H33NO7

> <MOLECULAR_WEIGHT>
471.55

> <EXACT_MASS>
471.225702407

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69391610884418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6Z,7Z,9S,10R,11S)-6-ethylidene-14-hydroxy-11-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.0^{12,16}]heptadeca-1(16),7,12,14-tetraene-3,5-dione

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.6667290676666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.975786765838075

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.492932217997074

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508471116288437

> <JCHEM_POLAR_SURFACE_AREA>
114.32

> <JCHEM_REFRACTIVITY>
128.6612

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6Z,7Z,9S,10R,11S)-6-ethylidene-14-hydroxy-11-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.0^{12,16}]heptadeca-1(16),7,12,14-tetraene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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 26 27  1  0
 10 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33  3  1  0
 26  7  1  0
 15  9  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
 11 44  1  0
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 27 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 31 64  1  1
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.229  -1.731  -3.255  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.347  -2.332  -2.220  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.894  -1.613  -1.179  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.045  -2.312  -0.246  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.982  -1.769   0.333  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.623  -2.188   1.732  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.191  -0.782  -0.413  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.677   0.518  -0.460  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.175   1.605   0.270  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.942   2.631   0.756  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.262   3.628   1.472  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.091   3.619   1.695  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.728   4.627   2.411  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.810   2.558   1.176  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.224   1.541   0.464  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.988   0.417  -0.123  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.181   0.262   0.519  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.275   0.090  -0.300  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.247   1.214  -0.092  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.188   0.910   1.077  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.992  -0.297   0.648  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.420  -0.997   1.770  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.218  -1.156  -0.313  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.698  -0.878  -1.707  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.864  -1.158  -0.151  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.212  -0.886   0.163  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.897  -2.052  -0.447  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.345   2.757   0.554  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.228   1.957  -0.145  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.816   2.443  -1.191  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.643   0.553   0.113  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.261   0.022   1.436  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.298  -0.240  -1.075  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.368   0.386  -2.191  0.00  0.00           O+0
HETATM   35  H   UNK     0      -5.750  -2.514  -3.818  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.047  -1.135  -2.753  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.673  -1.113  -3.990  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.085  -3.398  -2.346  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.266  -3.354   0.024  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.610  -1.330   2.421  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.641  -2.748   1.719  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.346  -2.906   2.112  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.073  -1.103  -1.493  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.863   4.455   1.869  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.193   5.390   2.781  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.880   2.517   1.344  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.101   0.473  -1.233  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.908   0.131  -1.356  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.863   1.400  -1.026  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.800   2.197   0.118  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.782   1.805   1.253  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.552   0.602   1.921  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.919   0.117   0.152  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.546  -1.955   1.556  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.555  -2.219  -0.091  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.128  -1.798  -2.206  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.530  -0.146  -1.759  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.905  -0.547  -2.406  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.110  -0.919   1.262  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.172  -2.860  -0.761  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.471  -1.809  -1.345  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.532  -2.525   0.343  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.790   3.624   1.011  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.792   0.533   0.117  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.958   0.509   2.192  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.499  -1.037   1.499  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.260   0.321   1.813  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   40   41   42                                             
CONECT    7    5    8   26   43                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   45                                                       
CONECT   14   12   15   46                                                  
CONECT   15   14   16    9                                                  
CONECT   16   15   17   26   47                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   25   48                                             
CONECT   19   18   20   49   50                                             
CONECT   20   19   21   51   52                                             
CONECT   21   20   22   23   53                                             
CONECT   22   21   54                                                       
CONECT   23   21   24   25   55                                             
CONECT   24   23   56   57   58                                             
CONECT   25   23   18                                                       
CONECT   26   16   27    7   59                                             
CONECT   27   26   60   61   62                                             
CONECT   28   10   29   63                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   64                                             
CONECT   32   31   65   66   67                                             
CONECT   33   31   34    3                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
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   -1.9424    2.6305    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    3.6277    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    3.6193    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    4.6270    2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    2.5576    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.5409    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.4169   -0.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1814    0.2620    0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2465    1.2138   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879    0.9095    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923   -0.2968    0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4201   -0.9967    1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.1556   -0.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6978   -0.8782   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.1579   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3447    2.7574    0.5541 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6099   -1.3296    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8633    1.3998   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9585    0.5086    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -1.0367    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600    0.3206    1.8128 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 17 18  1  0
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 23 24  1  0
 23 25  1  0
 16 26  1  0
 26 27  1  0
 10 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33  3  1  0
 26  7  1  0
 15  9  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  6
 11 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  6
 18 48  1  6
 19 49  1  0
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 21 53  1  6
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 23 55  1  1
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 24 57  1  0
 24 58  1  0
 26 59  1  1
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 28 63  1  0
 31 64  1  1
 32 65  1  0
 32 66  1  0
 32 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₃₃NO₇

Average Mass

471.5500 Da

Monoisotopic Mass

471.22570 Da

IUPAC Name

(4R,6Z,7Z,9S,10R,11S)-6-ethylidene-14-hydroxy-11-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.0^{12,16}]heptadeca-1(16),7,12,14-tetraene-3,5-dione

Traditional Name

(4R,6Z,7Z,9S,10R,11S)-6-ethylidene-14-hydroxy-11-{[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-4,8,10-trimethyl-17-oxa-2-azatricyclo[7.6.2.0^{12,16}]heptadeca-1(16),7,12,14-tetraene-3,5-dione

CAS Registry Number

Not Available

SMILES

C\C=C1\C=C(C)/[C@H]2OC3=C(NC(=O)C(C)C\1=O)C=C(O)C=C3[C@@H](OC1CCC(O)C(C)O1)[C@@H]2C

InChI Identifier

InChI=1S/C26H33NO7/c1-6-16-9-12(2)23-14(4)24(33-21-8-7-20(29)15(5)32-21)18-10-17(28)11-19(25(18)34-23)27-26(31)13(3)22(16)30/h6,9-11,13-15,20-21,23-24,28-29H,7-8H2,1-5H3,(H,27,31)/b12-9-,16-6-/t13?,14-,15?,20?,21?,23-,24+/m1/s1

InChI Key

JSYTVJCZLSFGTM-HXROKWGRSA-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	NPAtlas	18776684

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Cyclic carboximidic acid
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.97	ALOGPS
logP	3.67	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	128.66 m³·mol⁻¹	ChemAxon
Polarizability	50.69 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

NPA013767

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Komoda T, Akasaka K, Hirota A: Ansaetherone, a new radical scavenger from Streptomyces sp. Biosci Biotechnol Biochem. 2008 Sep;72(9):2392-7. doi: 10.1271/bbb.80282. Epub 2008 Sep 7. [PubMed:18776684 ]

Showing NP-Card for Ansaetherone (NP0007989)

MOL for NP0007989 (Ansaetherone)

3D MOL for NP0007989 (Ansaetherone)

3D SDF for NP0007989 (Ansaetherone)

3D-SDF for NP0007989 (Ansaetherone)

PDB for NP0007989 (Ansaetherone)

3D PDB for NP0007989 (Ansaetherone)

SMILES for NP0007989 (Ansaetherone)

INCHI for NP0007989 (Ansaetherone)

Structure for NP0007989 (Ansaetherone)

3D Structure for NP0007989 (Ansaetherone)