NP-MRD: Showing NP-Card for Antibiotic FR 02A (NP0062044)

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Record Information

Version

2.0

Created at

2022-04-28 06:43:30 UTC

Updated at

2022-04-28 06:43:30 UTC

NP-MRD ID

NP0062044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic FR 02A

Description

(2R)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-4-{[(2S,3R,4R,5R,6R)-3-hydroxy-5-{[(2S,3S,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(1E,3E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanimidic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Antibiotic FR 02A is found in Amycolatopsis lactamdurans. Based on a literature review very few articles have been published on (2R)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-4-{[(2S,3R,4R,5R,6R)-3-hydroxy-5-{[(2S,3S,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(1E,3E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208432D          

 81 85  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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  9 10  2  0  0  0  0
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M  END

     RDKit          3D

169173  0  0  0  0  0  0  0  0999 V2000
   -6.0209   -4.8403   -4.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208432D          

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   -6.0530    4.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6523   10.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3668   12.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0812   13.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3668   11.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3668   14.6825    0.0000 C   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
  2  4  1  0  0  0  0
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 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 34 38  1  1  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
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 42 48  1  6  0  0  0
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 41 50  1  1  0  0  0
 33 51  1  6  0  0  0
 51 52  1  0  0  0  0
 32 53  1  1  0  0  0
 29 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 27 56  1  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
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 54 62  1  0  0  0  0
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 17 69  1  1  0  0  0
 69 70  1  0  0  0  0
 16 71  1  6  0  0  0
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 72 73  1  0  0  0  0
 13 73  1  0  0  0  0
 73 74  1  1  0  0  0
 72 75  1  6  0  0  0
  7 76  1  0  0  0  0
  4 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
  1 79  1  0  0  0  0
 77 80  1  0  0  0  0
  1 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](\C=C\C=C\C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@H]1O)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3OC)[C@H](OC)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15-,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+/t33-,34+,35-,36-,38-,39+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51+,52-,53+,56+,57+,59-/m1/s1

> <INCHI_KEY>
ASOJLQIBBYOFDE-JIOQJUAOSA-N

> <FORMULA>
C59H88N2O20

> <MOLECULAR_WEIGHT>
1145.347

> <EXACT_MASS>
1144.593043242

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
122.14004930280619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-4-{[(2S,3R,4R,5R,6R)-3-hydroxy-5-{[(2S,3S,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanamide

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
3.9790927163333323

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.643225505982093

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.491790534834976

> <JCHEM_PKA_STRONGEST_BASIC>
-3.621036340748943

> <JCHEM_POLAR_SURFACE_AREA>
300.39

> <JCHEM_REFRACTIVITY>
303.7701

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-4-{[(2S,3R,4R,5R,6R)-3-hydroxy-5-{[(2S,3S,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0     -17.485  25.867   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -16.151  25.097   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -14.817  25.867   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -16.151  23.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.817  22.787   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -13.484  23.557   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -14.817  21.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.484  20.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.484  18.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.150  18.167   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.150  16.627   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.816  15.857   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.816  14.317   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.570  13.412   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.046  11.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.141  10.702   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.767   9.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.862   8.049   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.489   6.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.583   5.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.210   3.989   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.305   2.743   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -8.931   1.337   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -8.026   0.091   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.494   0.252   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.652  -1.316   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.747  -2.562   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.470  -3.423   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.578  -4.959   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.301  -5.821   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.917  -5.145   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.640  -6.007   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.256  -5.332   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.149  -3.795   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.425  -2.934   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.809  -3.609   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.318  -1.398   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.236  -3.120   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.343  -1.584   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.934  -0.723   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.826   0.813   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.558   1.489   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.835   0.627   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.727  -0.909   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.004  -1.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.896  -3.306   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.219   1.302   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.665   3.025   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.049   3.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.103   1.675   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.021  -6.193   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.405  -5.518   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.748  -7.543   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.962  -5.635   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.239  -4.773   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.131  -3.237   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.623  -5.448   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.730  -6.985   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.114  -7.660   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.391  -6.799   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -13.284  -5.262   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.335  -7.041   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.778  -6.941   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -5.086  -2.748   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.677  -1.454   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -10.184  -1.477   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -11.089  -0.231   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.331   8.210   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -11.299   9.134   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -11.925   7.727   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -7.609  10.863   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -11.586  11.948   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -12.062  13.412   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -13.527  13.888   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -12.491  10.702   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -16.151  20.477   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -17.485  22.787   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -18.818  23.557   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -18.818  25.097   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -17.485  21.247   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -17.485  27.407   0.000  0.00  0.00           C+0
CONECT    1    2   79   81                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   77                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   76                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   73                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   72                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   69                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   66                                                  
CONECT   27   26   28   56   65                                             
CONECT   28   27   29   64                                                  
CONECT   29   28   30   54                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   53                                                  
CONECT   33   32   34   51                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   43                                                            
CONECT   48   42   49                                                       
CONECT   49   48                                                            
CONECT   50   41                                                            
CONECT   51   33   52                                                       
CONECT   52   51                                                            
CONECT   53   32                                                            
CONECT   54   29   55   62   63                                             
CONECT   55   54   56   57                                                  
CONECT   56   55   27                                                       
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   54                                                            
CONECT   63   54                                                            
CONECT   64   28                                                            
CONECT   65   27                                                            
CONECT   66   26   67                                                       
CONECT   67   66                                                            
CONECT   68   18                                                            
CONECT   69   17   70                                                       
CONECT   70   69                                                            
CONECT   71   16                                                            
CONECT   72   15   73   75                                                  
CONECT   73   72   13   74                                                  
CONECT   74   73                                                            
CONECT   75   72                                                            
CONECT   76    7                                                            
CONECT   77    4   78   80                                                  
CONECT   78   77   79                                                       
CONECT   79   78    1                                                       
CONECT   80   77                                                            
CONECT   81    1                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

View in JSmol

Synonyms

Value

Source

(2R)-2-[(2R,3R,4R,6S)-2,3-Dihydroxy-4-{[(2S,3R,4R,5R,6R)-3-hydroxy-5-{[(2S,3S,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(1E,3E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanimidate

Generator

Chemical Formula

C₅₉H₈₈N₂O₂₀

Average Mass

1145.3470 Da

Monoisotopic Mass

1144.59304 Da

IUPAC Name

(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-4-{[(2S,3R,4R,5R,6R)-3-hydroxy-5-{[(2S,3S,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanamide

Traditional Name

(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-4-{[(2S,3R,4R,5R,6R)-3-hydroxy-5-{[(2S,3S,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dien-1-yl]butanamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C(=O)NC\C=C\C=C(/C)[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](\C=C\C=C\C=C(/C)C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@H]1O)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3OC)[C@H](OC)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15-,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+/t33-,34+,35-,36-,38-,39+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51+,52-,53+,56+,57+,59-/m1/s1

InChI Key

ASOJLQIBBYOFDE-JIOQJUAOSA-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
Amycolatopsis lactamdurans	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
C-glycosyl compound
Aryl ketone
Hydroxypyridine
Pyridinone
Dihydropyridine
Alpha-branched alpha,beta-unsaturated-ketone
Pyridine
Oxane
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Enone
Acryloyl-group
Secondary alcohol
Lactam
Ketone
Hemiacetal
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.79	ALOGPS
logP	3.98	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	300.39 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	303.77 m³·mol⁻¹	ChemAxon
Polarizability	122.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

162880482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Antibiotic FR 02A (NP0062044)

MOL for NP0062044 (Antibiotic FR 02A)

3D MOL for NP0062044 (Antibiotic FR 02A)

3D SDF for NP0062044 (Antibiotic FR 02A)

3D-SDF for NP0062044 (Antibiotic FR 02A)

PDB for NP0062044 (Antibiotic FR 02A)

3D PDB for NP0062044 (Antibiotic FR 02A)

SMILES for NP0062044 (Antibiotic FR 02A)

INCHI for NP0062044 (Antibiotic FR 02A)

Structure for NP0062044 (Antibiotic FR 02A)

3D Structure for NP0062044 (Antibiotic FR 02A)