NP-MRD: Showing NP-Card for (2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate (NP0233304)

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Record Information

Version

2.0

Created at

2022-09-06 14:51:31 UTC

Updated at

2022-09-06 14:51:31 UTC

NP-MRD ID

NP0233304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate

Description

3'-O-forosaminyl-griseusin A, also known as OF-griseusin a, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 3'-O-forosaminyl-griseusin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062216512D          

 42 47  0  0  1  0            999 V2000
    2.9965   -4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -4.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -3.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   -2.6340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6898   -2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -2.2017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3278   -2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831   -1.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -1.2383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9947   -1.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -0.2749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9956    0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    1.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8822    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327   -0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0913    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -1.8476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5509   -1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -2.2799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4138   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -3.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7758   -4.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262   -4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -3.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -2.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2749   -2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129   -2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 26 27  1  0  0  0  0
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 22 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 10 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
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 33 34  1  0  0  0  0
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 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
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   -1.1546    2.5153    0.7646 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6983    3.8478   -2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.7341   -1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6530    0.7206   -2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -0.0516   -3.1208 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.8218   -3.9895   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1313    0.6428    1.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.6150    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062216512D          

 42 47  0  0  1  0            999 V2000
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    3.8022   -4.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1582    1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -1.8476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5509   -1.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071   -2.2799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8576   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -3.4985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7758   -4.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262   -4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -3.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691   -2.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2749   -2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129   -2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 10 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@H](OC(C)=O)[C@H](O[C@@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@]2(O[C@H]3CC(=O)O[C@H]3C3=C2C(=O)C2=C(O)C=CC=C2C3=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13-,14+,17-,19-,20-,22+,28+,29-,30-/m0/s1

> <INCHI_KEY>
GBCIKOFDQWOMIP-YVYZCLHYSA-N

> <FORMULA>
C30H35NO11

> <MOLECULAR_WEIGHT>
585.606

> <EXACT_MASS>
585.221010951

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.08428674741158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6S,11'S,15'S)-3-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate

> <JCHEM_LOGP>
1.7969933966653093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.02619283602789

> <JCHEM_PKA_STRONGEST_BASIC>
8.711172728205627

> <JCHEM_POLAR_SURFACE_AREA>
147.13

> <JCHEM_REFRACTIVITY>
144.41429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S,11'S,15'S)-3-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.593  -7.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.098  -7.522   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.136  -8.659   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.563  -6.054   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.525  -4.917   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.021  -5.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.983  -4.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.479  -4.440   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.449  -2.642   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.953  -2.312   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.457  -1.981   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.923  -0.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.325   0.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.154   1.653   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.291   2.691   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.645   1.963   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.884   0.624   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.380   0.294   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.914  -1.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.410  -1.505   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.944  -2.973   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.372  -0.367   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.868  -0.698   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.402  -2.166   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.170   0.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.295   1.907   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.800   2.238   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.838   1.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.342   1.431   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.808   2.899   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.991  -3.449   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.495  -3.118   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.533  -4.256   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.067  -5.724   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.106  -6.861   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.610  -6.530   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.648  -7.668   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.182  -9.136   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.152  -7.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.076  -5.063   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.580  -4.732   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.037  -3.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   19   31                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   10   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28   18   30                                                  
CONECT   30   29                                                            
CONECT   31   10    5   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
3'-O-alpha-D-Forosaminyl-(+)-griseusin a	MeSH
OF-Griseusin a	MeSH

Chemical Formula

C₃₀H₃₅NO₁₁

Average Mass

585.6060 Da

Monoisotopic Mass

585.22101 Da

IUPAC Name

(2S,3S,4S,6S,11'S,15'S)-3-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@H](OC(C)=O)[C@H](O[C@@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@]2(O[C@H]3CC(=O)O[C@H]3C3=C2C(=O)C2=C(O)C=CC=C2C3=O)O1

InChI Identifier

InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13-,14+,17-,19-,20-,22+,28+,29-,30-/m0/s1

InChI Key

GBCIKOFDQWOMIP-YVYZCLHYSA-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
Benzoisochromanequinone
Naphthopyranone
Naphthopyran
Naphthoquinone
Naphthalene
Furopyran
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Pyranone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Benzenoid
Pyran
Tetrahydrofuran
Vinylogous acid
Furan
Amino acid or derivatives
Tertiary amine
Lactone
Ketone
Tertiary aliphatic amine
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organonitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.8	ChemAxon
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	8.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	144.41 m³·mol⁻¹	ChemAxon
Polarizability	58.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

2333333

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3074466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate (NP0233304)

MOL for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

3D MOL for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

3D SDF for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

3D-SDF for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

PDB for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

3D PDB for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

SMILES for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

INCHI for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

Structure for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)

3D Structure for NP0233304 ((2s,3s,4s,6s,11's,15's)-3-{[(2r,5s,6r)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4'-hydroxy-6-methyl-2',9',13'-trioxo-12',16'-dioxaspiro[oxane-2,17'-tetracyclo[8.7.0.0³,⁸.0¹¹,¹⁵]heptadecane]-1'(10'),3',5',7'-tetraen-4-yl acetate)