NP-MRD: Showing NP-Card for (1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid (NP0148841)

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Record Information

Version

2.0

Created at

2022-09-02 04:39:04 UTC

Updated at

2022-09-02 04:39:04 UTC

NP-MRD ID

NP0148841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid

Description

AB-400 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,8z,12r,14z,16z,18z,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-carboximidic acid was first documented in 2010 (PMID: 19707754). Based on a literature review very few articles have been published on AB-400.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206392D          

 47 50  0  0  1  0            999 V2000
    2.9128    1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    1.4463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1427    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419    2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820    2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811   -0.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2044   -0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6624    0.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2972    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552    1.5452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3899    2.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    1.4916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0365    2.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9437    0.7519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7670    0.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857    0.0657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8509   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2206   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8561   -2.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0470   -2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -3.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6002   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -3.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9688   -4.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -2.9367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6920   -3.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -2.3931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3938   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355   -3.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6798   -4.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4003   -2.6827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2094   -2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -1.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536   -3.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  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  0  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

     RDKit          3D

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 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 44 91  1  6
 45 92  1  0
 42 88  1  6
 43 89  1  0
 43 90  1  0
 40 86  1  1
 41 87  1  0
M  END


  Mrv1652309022206392D          

 47 50  0  0  1  0            999 V2000
    2.9128    1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    1.4463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1427    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284    2.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419    2.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9820    2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025    1.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612    1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3811   -0.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2044   -0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6624    0.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2972    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7552    1.5452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3899    2.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    1.4916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0365    2.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9437    0.7519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7670    0.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857    0.0657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8509   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2206   -1.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8561   -2.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0470   -2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822   -3.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6002   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8456   -3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -3.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9688   -4.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -2.9367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6920   -3.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -2.3931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3938   -1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355   -3.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6798   -4.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4003   -2.6827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2094   -2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4742   -1.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536   -3.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  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  0  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>
NP0148841

> <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)=N)C[C@@H](O)C[C@H]3O[C@@H]3\C=C/C(=O)O[C@H](C)C\C=C/C=C\C=C/C=C2)[C@@H](O)[C@@H](N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H48N2O12/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(40)28(34)29(39)19(2)44-32)15-25-27(31(35)41)22(37)17-33(42,47-25)16-20(36)14-24-23(46-24)12-13-26(38)43-18/h3-9,11-13,18-25,27-30,32,36-37,39-40,42H,10,14-17,34H2,1-2H3,(H2,35,41)/b4-3-,7-5-,8-6-,11-9?,13-12-/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

> <INCHI_KEY>
GKGPPFUKCRYAST-YXZZACFTSA-N

> <FORMULA>
C33H48N2O12

> <MOLECULAR_WEIGHT>
664.749

> <EXACT_MASS>
664.320724994

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83901842340154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7R,8Z,12R,14Z,16Z,18Z,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-carboximidic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-2.1253879374448488

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.737168624656158

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7415818885907859

> <JCHEM_PKA_STRONGEST_BASIC>
12.366063599227033

> <JCHEM_POLAR_SURFACE_AREA>
237.76999999999995

> <JCHEM_REFRACTIVITY>
182.6414000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,8Z,12R,14Z,16Z,18Z,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-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.437   3.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.718   2.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.733   3.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.013   4.714   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.471   5.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.008   5.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.518   5.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.900   4.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.058   3.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.914   2.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.410   0.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.511  -0.958   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      19.048  -1.058   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.903   0.223   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.221   1.603   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.076   2.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.395   4.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.613   2.784   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.468   4.065   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.295   1.404   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      23.832   1.304   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      21.440   0.123   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.122  -1.258   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.212  -2.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.531  -3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.021  -4.152   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.527  -5.610   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.187  -7.112   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.778  -6.361   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.242  -6.462   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.142  -7.999   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.731  -6.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.350  -5.482   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.892  -5.978   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.191  -4.467   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.335  -3.187   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.839  -1.729   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.738  -0.192   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.201  -0.092   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.038   1.318   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.543  -6.767   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.053  -6.466   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.069  -7.624   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.547  -5.008   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.058  -4.707   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      19.552  -3.248   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      20.073  -5.864   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

Not Available

Chemical Formula

C₃₃H₄₈N₂O₁₂

Average Mass

664.7490 Da

Monoisotopic Mass

664.32072 Da

IUPAC Name

(1R,3S,5R,7R,8Z,12R,14Z,16Z,18Z,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-carboximidic 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)=N)C[C@@H](O)C[C@H]3O[C@@H]3\C=C/C(=O)O[C@H](C)C\C=C/C=C\C=C/C=C2)[C@@H](O)[C@@H](N)[C@@H]1O

InChI Identifier

InChI=1S/C33H48N2O12/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(40)28(34)29(39)19(2)44-32)15-25-27(31(35)41)22(37)17-33(42,47-25)16-20(36)14-24-23(46-24)12-13-26(38)43-18/h3-9,11-13,18-25,27-30,32,36-37,39-40,42H,10,14-17,34H2,1-2H3,(H2,35,41)/b4-3-,7-5-,8-6-,11-9?,13-12-/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

InChI Key

GKGPPFUKCRYAST-YXZZACFTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.33	ALOGPS
logP	-2.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	12.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	237.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	182.64 m³·mol⁻¹	ChemAxon
Polarizability	68.84 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miranzo D, Seco EM, Cuesta T, Malpartida F: Isolation and characterization of pcsB, the gene for a polyene carboxamide synthase that tailors pimaricin into AB-400. Appl Microbiol Biotechnol. 2010 Feb;85(6):1809-19. doi: 10.1007/s00253-009-2195-1. Epub 2009 Aug 26. [PubMed:19707754 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid (NP0148841)

MOL for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

3D MOL for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

3D SDF for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

3D-SDF for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

PDB for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

3D PDB for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

SMILES for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

INCHI for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

Structure for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)

3D Structure for NP0148841 ((1r,3s,5r,7r,8z,12r,14z,16z,18z,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-carboximidic acid)