NP-MRD: Showing NP-Card for 6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (NP0321145)

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Record Information

Version

2.0

Created at

2022-09-11 23:11:42 UTC

Updated at

2022-09-11 23:11:42 UTC

NP-MRD ID

NP0321145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

Description

Maridomycin II belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on Maridomycin II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201122D          

 59 62  0  0  0  0            999 V2000
    9.2856    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5577    0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7348    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0954   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183   -0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8166   -1.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -1.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    1.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    2.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1153    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0136    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8365    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9382    3.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    4.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1971    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    1.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4823    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1217    2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5840    3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4069    3.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8692    4.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5086    4.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6857    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3251    5.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570    5.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7325    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    7.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8892    7.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121    7.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5286    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9909    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6303    9.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    9.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0727    6.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9710    5.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7675    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9510    1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0528    3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3052    1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.2428    0.0000 O   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
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 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
 34 36  1  0  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  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 43 51  1  0  0  0  0
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 38 53  1  0  0  0  0
 36 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 54 58  1  0  0  0  0
 32 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
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    1.5909   -0.4121   -1.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4630    0.3583   -0.0940 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1693    0.1569    2.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0321145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(CC(=O)OC(C)CC2OC2\C=C\C(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H69NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27-31,34-41,46,49-50H,14,16-20H2,1-11H3/b13-12+

> <INCHI_KEY>
WCTOMQRJHZLNHJ-OUKQBFOZSA-N

> <FORMULA>
C42H69NO16

> <MOLECULAR_WEIGHT>
844.005

> <EXACT_MASS>
843.461635146

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.00429967663058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(6-{[(14E)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <JCHEM_LOGP>
2.3614926736666684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.756720376823687

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.703734700903272

> <JCHEM_PKA_STRONGEST_BASIC>
7.8952280693313055

> <JCHEM_POLAR_SURFACE_AREA>
218.57999999999993

> <JCHEM_REFRACTIVITY>
209.24020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(6-{[(14E)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      17.333   0.539   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.974   1.264   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.438   1.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.111  -0.012   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.648  -0.121   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.321  -1.507   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.857  -1.616   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.458  -2.782   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.248  -1.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.712  -1.178   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.849  -2.453   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.039   0.207   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.503   0.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.640  -0.958   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.830   1.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.294   1.812   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.758   1.921   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.621   3.197   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.484   4.472   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.020   4.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.883   5.638   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.210   7.023   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.419   5.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.282   6.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.092   4.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.628   4.034   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.491   5.309   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.818   6.694   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.681   7.970   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.301   2.649   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.837   2.539   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.700   3.815   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.027   5.200   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.890   6.475   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.217   7.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.426   6.366   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.289   7.641   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.616   9.026   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.080   9.136   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.407  10.521   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.160   9.618   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.301  11.592   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.270  11.796   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.597  13.182   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.460  14.457   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      19.996  14.347   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.787  15.842   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.650  17.118   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.976  18.503   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.186  17.008   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.806  11.687   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.669  12.962   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      20.479  10.302   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      20.099   4.981   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      21.636   4.871   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      22.309   3.486   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.498   6.146   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      19.236   3.705   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      19.910   2.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   26    3   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   58                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   54                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   53                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   38                                                       
CONECT   54   36   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   54   32   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₉NO₁₆

Average Mass

844.0050 Da

Monoisotopic Mass

843.46164 Da

IUPAC Name

6-[(6-{[(14E)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(CC(=O)OC(C)CC2OC2\C=C\C(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C)OC(C)=O

InChI Identifier

InChI=1S/C42H69NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27-31,34-41,46,49-50H,14,16-20H2,1-11H3/b13-12+

InChI Key

WCTOMQRJHZLNHJ-OUKQBFOZSA-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 hygroscopicus	LOTUS Database	35616633

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
O-glycosyl compound
Glycosyl compound
Disaccharide
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Tertiary alcohol
Alpha-hydrogen aldehyde
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
Alcohol
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	2.36	ChemAxon
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	218.58 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	209.24 m³·mol⁻¹	ChemAxon
Polarizability	89 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

C00018001

Chemspider ID

4949161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6445460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate (NP0321145)

MOL for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D MOL for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D SDF for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D-SDF for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

PDB for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D PDB for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

SMILES for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

INCHI for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

Structure for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)

3D Structure for NP0321145 (6-[(6-{[(14e)-7-(acetyloxy)-13-hydroxy-8-methoxy-3,12-dimethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate)