NP-MRD: Showing NP-Card for (2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate (NP0296202)

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Record Information

Version

2.0

Created at

2022-09-10 05:38:55 UTC

Updated at

2022-09-10 05:38:56 UTC

NP-MRD ID

NP0296202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate

Description

SF-837 A2 belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. (2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate is found in Streptomyces mycarofaciens. Based on a literature review very few articles have been published on SF-837 A2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207382D          

 58 60  0  0  1  0            999 V2000
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2951    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824    0.0288    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  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 17 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 13 51  1  0  0  0  0
 51 52  1  1  0  0  0
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 52 54  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
  7 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  6  0  0  0
M  END

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   11.4065    1.6466   -1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8919    0.1890   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4979   -0.5478    0.3395 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0421   -1.4147   -0.7820 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0829   -0.0854   -1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8401   -1.5855   -2.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0806   -1.2237   -3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6607    1.0432    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1972    0.8318   -1.4590 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3909   -0.4871    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4880    1.1192   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -0.4206   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0296202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@H]1[C@H](C)OC(C[C@@]1(C)O)O[C@@H]1[C@@H](C)OC(OC2C(CC=O)CC(C)\C=C/C=C/C(O)CC(C)OC(=O)CC(OC(=O)CC)C2OC)[C@H](O)[C@H]1N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H69NO15/c1-11-15-32(47)56-40-27(6)53-34(23-42(40,7)50)57-37-26(5)54-41(36(49)35(37)43(8)9)58-38-28(18-19-44)20-24(3)16-13-14-17-29(45)21-25(4)52-33(48)22-30(39(38)51-10)55-31(46)12-2/h13-14,16-17,19,24-30,34-41,45,49-50H,11-12,15,18,20-23H2,1-10H3/b16-13-,17-14+/t24?,25?,26-,27+,28?,29?,30?,34?,35-,36-,37-,38?,39?,40+,41?,42-/m1/s1

> <INCHI_KEY>
SKJWNXQDSGAHBF-YAOAPHNTSA-N

> <FORMULA>
C42H69NO15

> <MOLECULAR_WEIGHT>
828.006

> <EXACT_MASS>
827.466720526

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.16148043320159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-6-{[(2R,3S,4R,5R)-4-(dimethylamino)-5-hydroxy-6-{[(10Z,12E)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate

> <JCHEM_LOGP>
3.479145139333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.780884442136337

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.706045132843247

> <JCHEM_PKA_STRONGEST_BASIC>
7.895228105143082

> <JCHEM_POLAR_SURFACE_AREA>
206.04999999999993

> <JCHEM_REFRACTIVITY>
211.14520000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-6-{[(2R,3S,4R,5R)-4-(dimethylamino)-5-hydroxy-6-{[(10Z,12E)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.198   8.309   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.151   1.306   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.874   0.054   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   56                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   55                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   51                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   49                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   40   19   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   17   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   13   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   11   56                                                       
CONECT   56   55    7   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₉NO₁₅

Average Mass

828.0060 Da

Monoisotopic Mass

827.46672 Da

IUPAC Name

(2S,3S,4R)-6-{[(2R,3S,4R,5R)-4-(dimethylamino)-5-hydroxy-6-{[(10Z,12E)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@H]1[C@H](C)OC(C[C@@]1(C)O)O[C@@H]1[C@@H](C)OC(OC2C(CC=O)CC(C)\C=C/C=C/C(O)CC(C)OC(=O)CC(OC(=O)CC)C2OC)[C@H](O)[C@H]1N(C)C

InChI Identifier

InChI=1S/C42H69NO15/c1-11-15-32(47)56-40-27(6)53-34(23-42(40,7)50)57-37-26(5)54-41(36(49)35(37)43(8)9)58-38-28(18-19-44)20-24(3)16-13-14-17-29(45)21-25(4)52-33(48)22-30(39(38)51-10)55-31(46)12-2/h13-14,16-17,19,24-30,34-41,45,49-50H,11-12,15,18,20-23H2,1-10H3/b16-13-,17-14+/t24?,25?,26-,27+,28?,29?,30?,34?,35-,36-,37-,38?,39?,40+,41?,42-/m1/s1

InChI Key

SKJWNXQDSGAHBF-YAOAPHNTSA-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 mycarofaciens	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
Macrolide
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
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	3.48	ChemAxon
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.05 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	211.15 m³·mol⁻¹	ChemAxon
Polarizability	88.16 Å³	ChemAxon
Number of Rings	3	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

78445737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589206

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,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate (NP0296202)

MOL for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

3D MOL for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

3D SDF for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

3D-SDF for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

PDB for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

3D PDB for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

SMILES for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

INCHI for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

Structure for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)

3D Structure for NP0296202 ((2s,3s,4r)-6-{[(2r,3s,4r,5r)-4-(dimethylamino)-5-hydroxy-6-{[(10z,12e)-14-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-10,12-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl butanoate)