NP-MRD: Showing NP-Card for 3C-O-demethyl-tylosin (NP0062261)

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Record Information

Version

2.0

Created at

2022-04-28 06:56:35 UTC

Updated at

2022-04-28 06:56:35 UTC

NP-MRD ID

NP0062261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3C-O-demethyl-tylosin

Description

2-[(4R,5R,6R,7R,9S,11Z,13Z,15R,16S)-15-({[(2R,3S,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(2S,3S,4R,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 3C-O-demethyl-tylosin is found in Streptomyces fradiae. Based on a literature review very few articles have been published on 2-[(4R,5R,6R,7R,9S,11Z,13Z,15R,16S)-15-({[(2R,3S,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(2S,3S,4R,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208562D          

 63 66  0  0  1  0            999 V2000
   -1.6882   -2.1355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4027   -3.3730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1172   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8316   -5.0230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5664   -5.8042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.6431  -11.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8691  -10.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512  -11.0218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7355  -11.7840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9220  -13.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1848  -10.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2791   -8.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9737   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2593   -2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -1.3105    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 23 24  2  0  0  0  0
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  9 26  1  0  0  0  0
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 17 32  1  6  0  0  0
 33 32  1  1  0  0  0
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 16 55  1  1  0  0  0
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 10 57  1  6  0  0  0
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  4 59  1  6  0  0  0
 59 60  1  0  0  0  0
  3 61  1  1  0  0  0
  2 62  1  1  0  0  0
  1 63  1  6  0  0  0
M  END

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   -3.2591    1.7942    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432    0.8570    2.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.1089    1.1409 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1706    0.1524   -1.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282208562D          

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M  END
> <DATABASE_ID>
NP0062261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H]([C@@H]2O)N(C)C)[C@@H](CC=O)C[C@H](C)C(=O)\C=C/C(/C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13-,22-17-/t23-,24+,25+,26-,27+,28-,29+,31+,32-,34+,35+,36+,37-,38+,39-,40+,41-,42+,43+,44+,45+/m0/s1

> <INCHI_KEY>
UFUYRGNJTFAODM-OMOCTLRVSA-N

> <FORMULA>
C45H75NO17

> <MOLECULAR_WEIGHT>
902.085

> <EXACT_MASS>
901.503499959

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
94.61006559610856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R,5R,6R,7R,9S,11Z,13Z,15R,16S)-15-({[(2R,3S,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(2S,3S,4R,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.6727808003333393

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.818742109881143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.339818675216595

> <JCHEM_PKA_STRONGEST_BASIC>
7.195316799694125

> <JCHEM_POLAR_SURFACE_AREA>
249.66999999999993

> <JCHEM_REFRACTIVITY>
227.45590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R,5R,6R,7R,9S,11Z,13Z,15R,16S)-15-({[(2R,3S,4R,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}methyl)-6-{[(2S,3S,4R,5S,6S)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <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                                  
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HETATM    3  C   UNK     0      -1.818  -6.296   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.151  -7.066   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.485  -6.296   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.485  -4.756   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -5.819  -7.066   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.819  -8.606   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.152  -9.376   0.000  0.00  0.00           C+0
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HETATM   11  O   UNK     0      -6.758 -12.371   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.439 -13.752   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.217 -14.690   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.597 -14.768   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.055 -15.263   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.592 -15.162   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.973 -14.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.989 -13.323   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.484 -11.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.383 -10.328   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.702  -8.947   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.924  -8.009   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -12.544  -7.932   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.086  -7.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.549  -7.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.168  -8.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.150  -6.050   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.870  -9.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.322 -14.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.656 -13.323   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -17.990 -14.093   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -13.911 -15.703   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -13.321 -17.125   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -11.795 -17.326   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.205 -18.749   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.143 -19.971   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.670 -19.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.259 -18.347   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -15.786 -18.146   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0     -14.607 -20.992   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -16.134 -20.791   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.018 -22.415   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -11.553 -21.394   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.027 -21.595   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.089 -20.373   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.562 -20.574   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.973 -21.997   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.910 -23.219   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.437 -23.018   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.321 -24.641   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.446 -22.198   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.308 -19.055   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.161 -19.935   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.678 -18.950   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.991 -16.650   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.854 -16.790   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.131 -10.633   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.193 -11.855   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.151  -8.606   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.818  -9.376   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.484  -7.066   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.484  -3.986   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -3.151  -2.446   0.000  0.00  0.00           C+0
CONECT    1    2    6   63                                                  
CONECT    2    1    3   62                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5   59                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   57                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   56                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25    9                                                       
CONECT   27   25                                                            
CONECT   28   20                                                            
CONECT   29   18   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   17   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52   53                                             
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   46                                                            
CONECT   54   35                                                            
CONECT   55   16                                                            
CONECT   56   15                                                            
CONECT   57   10   58                                                       
CONECT   58   57                                                            
CONECT   59    4   60                                                       
CONECT   60   59                                                            
CONECT   61    3                                                            
CONECT   62    2                                                            
CONECT   63    1                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₅NO₁₇

Average Mass

902.0850 Da

Monoisotopic Mass

901.50350 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H]([C@@H]2O)N(C)C)[C@@H](CC=O)C[C@H](C)C(=O)\C=C/C(/C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC

InChI Identifier

InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13-,22-17-/t23-,24+,25+,26-,27+,28-,29+,31+,32-,34+,35+,36+,37-,38+,39-,40+,41-,42+,43+,44+,45+/m0/s1

InChI Key

UFUYRGNJTFAODM-OMOCTLRVSA-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 fradiae	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tertiary alcohol
Alpha-hydrogen aldehyde
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	1.07	ALOGPS
logP	1.67	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	249.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	227.46 m³·mol⁻¹	ChemAxon
Polarizability	94.61 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

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

162916972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3C-O-demethyl-tylosin (NP0062261)

MOL for NP0062261 (3C-O-demethyl-tylosin)

3D MOL for NP0062261 (3C-O-demethyl-tylosin)

3D SDF for NP0062261 (3C-O-demethyl-tylosin)

3D-SDF for NP0062261 (3C-O-demethyl-tylosin)

PDB for NP0062261 (3C-O-demethyl-tylosin)

3D PDB for NP0062261 (3C-O-demethyl-tylosin)

SMILES for NP0062261 (3C-O-demethyl-tylosin)

INCHI for NP0062261 (3C-O-demethyl-tylosin)

Structure for NP0062261 (3C-O-demethyl-tylosin)

3D Structure for NP0062261 (3C-O-demethyl-tylosin)