NP-MRD: Showing NP-Card for dihydro-fk-506 (NP0275128)

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Record Information

Version

2.0

Created at

2022-09-08 22:46:15 UTC

Updated at

2022-09-08 22:46:15 UTC

NP-MRD ID

NP0275128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dihydro-fk-506

Description

Dihydro-FK-506 belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. dihydro-fk-506 is found in Streptomyces clavuligerus. Based on a literature review very few articles have been published on Dihydro-FK-506.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092200462D          

 57 60  0  0  1  0            999 V2000
   14.5650    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9318    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4402    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6143   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2521   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0504   -0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9515   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1280   -1.5810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8952   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3989   -2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6306   -1.8129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7544   -2.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9862   -2.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3258   -0.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2019   -0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    3.9828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7639    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7385   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592    0.6341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1353    1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274    0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4655   -3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8783   -3.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021   -4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  1  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
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M  END

     RDKit          3D

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 43108  1  0
M  END


  Mrv1652309092200462D          

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    9.2019   -0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8464    0.4196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7226    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3670    1.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9956    4.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6147    0.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7385   -0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592    0.6341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 21 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
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 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 36 44  1  0  0  0  0
 32 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  2  0  0  0  0
 17 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H71NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h19,21,26,28-34,36-40,46-47,52H,10-18,20,22-24H2,1-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

> <INCHI_KEY>
RQYGKZGKXDOUEO-LFZNUXCKSA-N

> <FORMULA>
C44H71NO12

> <MOLECULAR_WEIGHT>
806.047

> <EXACT_MASS>
805.49762673

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.18891676336403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_LOGP>
5.898108179666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.070436606217026

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95560031868614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937088242572532

> <JCHEM_POLAR_SURFACE_AREA>
178.35999999999996

> <JCHEM_REFRACTIVITY>
215.57619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      27.188   4.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.006   3.527   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.270   2.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.088   1.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.413  -0.631   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.604  -1.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.094  -1.219   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.043  -3.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.506  -2.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.071  -1.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.145  -3.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.710  -3.384   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.942  -4.907   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.132  -5.883   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.507  -4.346   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.073  -3.784   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.870  -4.746   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.667  -5.707   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.436  -4.185   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.233  -5.146   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.205  -2.662   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.408  -1.701   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      14.771  -2.101   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.568  -3.063   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.134  -2.501   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.903  -0.979   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.106  -0.017   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.540  -0.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.743   0.383   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.512   1.905   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.177  -0.178   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.380   0.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.149   2.306   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.352   3.267   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.715   2.867   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.484   4.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.049   4.951   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.818   6.473   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.021   7.435   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.790   8.957   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.455   6.873   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.658   7.835   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      20.093   7.274   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.687   5.351   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.814   0.222   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.045  -1.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.017   1.184   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.786   2.706   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      22.451   0.622   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.654   1.584   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      23.423   3.106   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.101  -6.268   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.898  -7.230   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.536  -6.830   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.739  -5.868   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      22.173  -6.429   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      22.404  -7.952   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   55                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   52                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   36                                                       
CONECT   45   32   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    4   51                                                  
CONECT   51   50                                                            
CONECT   52   17   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   15   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₁NO₁₂

Average Mass

806.0470 Da

Monoisotopic Mass

805.49763 Da

IUPAC Name

(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC

InChI Identifier

InChI=1S/C44H71NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h19,21,26,28-34,36-40,46-47,52H,10-18,20,22-24H2,1-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

InChI Key

RQYGKZGKXDOUEO-LFZNUXCKSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 clavuligerus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Cyclohexanol
Oxane
Piperidine
Cyclic alcohol
Tertiary carboxylic acid amide
Cyclic ketone
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.9	ChemAxon
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	178.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	215.58 m³·mol⁻¹	ChemAxon
Polarizability	88.19 Å³	ChemAxon
Number of Rings	4	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

23230013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13819087

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dihydro-fk-506 (NP0275128)

MOL for NP0275128 (dihydro-fk-506)

3D MOL for NP0275128 (dihydro-fk-506)

3D SDF for NP0275128 (dihydro-fk-506)

3D-SDF for NP0275128 (dihydro-fk-506)

PDB for NP0275128 (dihydro-fk-506)

3D PDB for NP0275128 (dihydro-fk-506)

SMILES for NP0275128 (dihydro-fk-506)

INCHI for NP0275128 (dihydro-fk-506)

Structure for NP0275128 (dihydro-fk-506)

3D Structure for NP0275128 (dihydro-fk-506)