NP-MRD: Showing NP-Card for (14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (NP0315906)

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Record Information

Version

1.0

Created at

2022-09-11 14:46:30 UTC

Updated at

2022-09-11 14:46:30 UTC

NP-MRD ID

NP0315906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Description

Antibiotic 6108D belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on Antibiotic 6108D (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156) (PMID: 36127155) (PMID: 36127154).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216462D          

 44 46  0  0  0  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3764   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -1.4344    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 42 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    5.3937   -2.8384    2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -1.4023    2.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -1.0655    0.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2842   -1.5203    0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -2.3230    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -3.4252    0.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232   -1.9505    2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -1.5404    2.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0826   -2.1130    1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1449   -0.0570    2.5010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3669    0.7245    2.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    0.4021    1.2559 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44 99  1  0
M  END


  Mrv1652309112216462D          

 44 46  0  0  0  0            999 V2000
    3.9069    1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -1.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685   -0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8764   -1.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9725   -0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3917   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2957   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9573   -2.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8612   -3.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380   -2.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420   -3.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5883   -4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923   -5.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539   -5.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -5.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   -2.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -4.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -1.4344    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C\C=C\C(C)=O)CC(C)C(=O)\C=C\C2(C)OC2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H55NO9/c1-10-28-23(6)32-34(7,44-32)15-14-26(37)19(2)16-24(13-11-12-20(3)36)31(22(5)27(38)18-29(39)42-28)43-33-30(40)25(35(8)9)17-21(4)41-33/h11-12,14-15,19,21-25,27-28,30-33,38,40H,10,13,16-18H2,1-9H3/b12-11+,15-14+

> <INCHI_KEY>
FXKCKGOZHSTTGM-TVYVBBRWSA-N

> <FORMULA>
C34H55NO9

> <MOLECULAR_WEIGHT>
621.812

> <EXACT_MASS>
621.387682355

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.54251439131347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14E)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2E)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_LOGP>
4.053592767333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.618546219413847

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.824938527696236

> <JCHEM_PKA_STRONGEST_BASIC>
8.380998108022727

> <JCHEM_POLAR_SURFACE_AREA>
135.13

> <JCHEM_REFRACTIVITY>
168.19050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(14E)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2E)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.293   2.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.114   0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.349  -0.228   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.763   0.382   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.998  -0.538   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.818  -2.068   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.412   0.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.647  -0.849   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.061  -0.239   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.468  -2.378   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.008  -2.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.053  -2.988   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.288  -3.908   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.703  -3.299   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.882  -1.769   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.296  -1.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.475   0.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.531  -2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.352  -3.609   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      18.587  -4.529   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      20.001  -3.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.408  -6.059   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.938  -4.219   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.758  -5.748   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.874  -4.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.109  -5.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.930  -6.967   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.165  -7.887   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.986  -9.417   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.221 -10.337   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.571 -10.026   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.460  -5.127   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.281  -6.657   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.516  -7.577   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.866  -7.266   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.687  -8.796   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.631  -6.346   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.811  -4.817   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.576  -3.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.656  -5.131   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.341  -2.976   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.755  -2.367   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.169  -1.757   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.404  -2.677   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   14   24                                                  
CONECT   24   23                                                            
CONECT   25   12   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   39   43                                                  
CONECT   43   42    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₅NO₉

Average Mass

621.8120 Da

Monoisotopic Mass

621.38768 Da

IUPAC Name

(14E)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2E)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

Traditional Name

(14E)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2E)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C\C=C\C(C)=O)CC(C)C(=O)\C=C\C2(C)OC2C1C

InChI Identifier

InChI=1S/C34H55NO9/c1-10-28-23(6)32-34(7,44-32)15-14-26(37)19(2)16-24(13-11-12-20(3)36)31(22(5)27(38)18-29(39)42-28)43-33-30(40)25(35(8)9)17-21(4)41-33/h11-12,14-15,19,21-25,27-28,30-33,38,40H,10,13,16-18H2,1-9H3/b12-11+,15-14+

InChI Key

FXKCKGOZHSTTGM-TVYVBBRWSA-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

Not Available

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
Oxane
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Organoheterocyclic compound
Acetal
Ether
Oxirane
Oxacycle
Dialkyl ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organic oxide
Amine
Alcohol
Organopnictogen compound
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	4.05	ChemAxon
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	168.19 m³·mol⁻¹	ChemAxon
Polarizability	68.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

C00017610

Chemspider ID

4945430

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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Authors unspecified: Childhood Esophageal Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:31593387 ]
Authors unspecified: Financial Toxicity and Cancer Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:27583328 ]
Gadot R, Najera R, Hirani S, Anand A, Storch E, Goodman WK, Shofty B, Sheth SA: Efficacy of deep brain stimulation for treatment-resistant obsessive-compulsive disorder: systematic review and meta-analysis. J Neurol Neurosurg Psychiatry. 2022 Sep 20. pii: jnnp-2021-328738. doi: 10.1136/jnnp-2021-328738. [PubMed:36127157 ]
Koggel LM, Lantinga MA, Buchner FL, Drenth JPH, Frankema JS, Heeregrave EJ, Heringa M, Numans ME, Siersema PD: Predictors for inappropriate proton pump inhibitor use: observational study in primary care. Br J Gen Pract. 2022 Jun 24. pii: BJGP.2022.0178. doi: 10.3399/BJGP.2022.0178. [PubMed:36127156 ]
Lynch C, Harrison S, Emery JD, Clelland C, Dorman L, Collins C, Johansen ML, Lawrenson R, Surgey A, Weller D, Jarbol DE, Balasubramaniam K, Nicholson BD: Variation in suspected cancer referral pathways in primary care: comparative analysis across the International Benchmarking Cancer Partnership. Br J Gen Pract. 2022 Jun 22. pii: BJGP.2022.0110. doi: 10.3399/BJGP.2022.0110. [PubMed:36127155 ]
Barends H, Botman F, Walstock E, Dessel NC, van der Wouden JC, Olde Hartman T, Dekker J, van der Horst HE: Lost in fragmentation - care coordination when somatic symptoms persist: a qualitative study of patients' experiences. Br J Gen Pract. 2022 Oct 27;72(724):e790-e798. doi: 10.3399/BJGP.2021.0566. Print 2022 Nov. [PubMed:36127154 ]
Donaghy E, Huang H, Henderson D, Wang HH, Guthrie B, Thompson A, Mercer SW: Primary care transformation in Scotland: qualitative evaluation of the views of national senior stakeholders and cluster quality leads. Br J Gen Pract. 2022 Jul 20. pii: BJGP.2022.0186. doi: 10.3399/BJGP.2022.0186. [PubMed:36127153 ]
Rondas GA, Macri EM, Oei EH, Bierma-Zeinstra SM, Rijkels-Otters HB, Runhaar J: Association between hip pain and radiographic hip osteoarthritis in primary care: the CHECK cohort. Br J Gen Pract. 2022 Jul 26. pii: BJGP.2021.0547. doi: 10.3399/BJGP.2021.0547. [PubMed:36127152 ]
Oetker-Black SL, Stickley G, Fox JL: Psychometric Evaluation of the Addiction Self-Efficacy Scale. J Nurs Meas. 2022 Sep 1;30(3):508-517. doi: 10.1891/JNM-D-21-00004. [PubMed:36127151 ]
Hinkle JL: There Is No "Gold" Standard. J Nurs Meas. 2022 Sep 1;30(3):363. doi: 10.1891/JNM-2022-0063. [PubMed:36127150 ]
Yesilcinar I, Seven M, Sahin E, Calzone K: Test/Retest Reliability of a Turkish Version of the Genetics and Genomics in Nursing Practice Survey. J Nurs Meas. 2022 Sep 1;30(3):464-481. doi: 10.1891/JNM-D-21-00007. [PubMed:36127149 ]
Morales JA, Hamahuwa M, Moyo N, Mutanga JN, Schue JL, Maunga S, Thuma PE, Moss WJ, Sutcliffe CG: Factors associated with antiretroviral therapy use among pregnant women in rural and urban settings in Southern Province, Zambia: 2016-2019. Trop Med Int Health. 2022 Oct;27(10):902-912. doi: 10.1111/tmi.13816. Epub 2022 Sep 20. [PubMed:36127148 ]
Chen AY, Wang DS, Sawlani K: Teaching NeuroImage: Atypical Unilateral Cortical Ribboning in Anti-N-methyl-D-aspartate Receptor Encephalitis. Neurology. 2022 Sep 20. pii: WNL.0000000000201368. doi: 10.1212/WNL.0000000000201368. [PubMed:36127147 ]
Qiu T, Lei Q, He D: Recurrent Bacterial Meningitis Caused by Transethmoidal Encephalocele. Neurology. 2022 Sep 20. pii: WNL.0000000000201335. doi: 10.1212/WNL.0000000000201335. [PubMed:36127146 ]
Wu J, Li Q, Yi J: Teaching NeuroImage: Occipital Cortical Enhancement During Encephalopathy-like Episode in Neuronal Intranuclear Inclusion Disease. Neurology. 2022 Sep 20. pii: WNL.0000000000201306. doi: 10.1212/WNL.0000000000201306. [PubMed:36127145 ]
LOTUS database [Link]

Showing NP-Card for (14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione (NP0315906)

MOL for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D MOL for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D SDF for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D-SDF for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

PDB for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D PDB for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

SMILES for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

INCHI for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

Structure for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)

3D Structure for NP0315906 ((14e)-9-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(2e)-4-oxopent-2-en-1-yl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione)