NP-MRD: Showing NP-Card for (1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid (NP0295485)

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Record Information

Version

2.0

Created at

2022-09-10 04:28:32 UTC

Updated at

2022-09-10 04:28:33 UTC

NP-MRD ID

NP0295485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

Description

NATAMYCIN, also known as myprozine or pimafucin, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. (1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid is found in Streptomyces chattanoogensis. Based on a literature review very few articles have been published on NATAMYCIN.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206282D          

 47 50  0  0  1  0            999 V2000
    7.9953    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8725    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7097    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4242    0.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2408    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511    1.0607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4449    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9552    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6490    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7718    2.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2821    3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    1.5911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8945    1.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676    0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8738    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9139   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3221   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1787   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663   -1.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7498   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601   -1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.9746    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8325   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3428   -1.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1594   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0366   -1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5470   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    0.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

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  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 22 73  1  1
 23 74  1  0
 20 70  1  1
 21 71  1  0
 21 72  1  0
 18 68  1  6
 19 69  1  0
M  END


  Mrv1652309102206282D          

 47 50  0  0  1  0            999 V2000
    7.9953    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8725    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994    3.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7097    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4242    0.5304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2408    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7511    1.0607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4449    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9552    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6490    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7718    2.3571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2821    3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    1.5911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8945    1.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676    0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8738    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9139   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201   -0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7097   -1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0159   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3221   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5056   -2.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891   -2.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1787   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663   -1.9446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7498   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601   -1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7705   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9746    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1581    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3428   -1.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1594   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0366   -1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5470   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7495    0.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O[C@H](C)CC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <INCHI_KEY>
NCXMLFZGDNKEPB-YWDKRKKXSA-N

> <FORMULA>
C33H47NO13

> <MOLECULAR_WEIGHT>
665.733

> <EXACT_MASS>
665.304740577

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.94617814700337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

> <JCHEM_LOGP>
-1.694913093638562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.830297037788116

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.579739281946898

> <JCHEM_PKA_STRONGEST_BASIC>
9.113107009890703

> <JCHEM_POLAR_SURFACE_AREA>
230.98999999999995

> <JCHEM_REFRACTIVITY>
169.88260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

> <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      14.925   4.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.400   4.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.829   5.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.781   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.306   6.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.258   7.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.782   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.354   6.270   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.401   5.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.973   3.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.020   2.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.592   0.990   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.116   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      20.069   1.980   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.497   3.410   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.450   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.878   6.050   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.974   4.400   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.927   5.610   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.546   2.970   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      24.070   2.750   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      21.593   1.760   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.164   0.330   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.639  -0.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.211  -1.650   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.258  -2.860   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.830  -4.290   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.401  -5.720   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.877  -5.500   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.353  -5.280   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.400  -6.490   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.781  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.257  -3.630   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.733  -3.410   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.686  -2.200   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.638  -0.990   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.067   0.440   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.019   1.650   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.495   1.870   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.448   3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.354  -4.510   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.307  -3.300   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.831  -3.520   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.735  -1.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.688  -0.660   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.066   0.833   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.212  -0.880   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   41                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   35                                                       
CONECT   35   34   33   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    2                                                       
CONECT   41   27   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   25   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
Myprozine	MeSH
Pimafucin	MeSH
Pimaricin	MeSH
Tennecetin	MeSH

Chemical Formula

C₃₃H₄₇NO₁₃

Average Mass

665.7330 Da

Monoisotopic Mass

665.30474 Da

IUPAC Name

(1R,3S,5R,7R,12R,22R,24S,25R,26S)-22-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3C=CC(=O)O[C@H](C)CC=CC=CC=CC=C2)[C@@H](O)[C@@H](N)[C@@H]1O

InChI Identifier

InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

InChI Key

NCXMLFZGDNKEPB-YWDKRKKXSA-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 chattanoogensis	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
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Dicarboxylic acid or derivatives
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Amino acid
Amino acid or derivatives
1,2-aminoalcohol
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Dialkyl ether
Organoheterocyclic compound
Oxirane
Ether
Polyol
Alcohol
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Carbonyl group
Organonitrogen compound
Primary aliphatic amine
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	-1.7	ChemAxon
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	230.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	169.88 m³·mol⁻¹	ChemAxon
Polarizability	67.95 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	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

21395706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2723719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid (NP0295485)

MOL for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

3D MOL for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

3D SDF for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

3D-SDF for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

PDB for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

3D PDB for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

SMILES for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

INCHI for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

Structure for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)

3D Structure for NP0295485 ((1r,3s,5r,7r,12r,22r,24s,25r,26s)-22-{[(2r,3s,4s,5s,6r)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0⁵,⁷]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid)