NP-MRD: Showing NP-Card for Pimaricin (NP0137153)

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Record Information

Version

2.0

Created at

2022-05-30 16:43:17 UTC

Updated at

2022-05-30 16:43:18 UTC

NP-MRD ID

NP0137153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pimaricin

Description

22-[(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 belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 22-[(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 a very strong basic compound (based on its pKa). 22-[(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 a potentially toxic compound.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241205552D          

 47 50  0  0  0  0            999 V2000
    2.5598    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    2.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7425    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    1.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6721   -1.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4507    4.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    3.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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  6 41  1  0  0  0  0
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  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 02241205552D          

 47 50  0  0  0  0            999 V2000
    2.5598    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    2.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7425    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    1.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721   -1.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9989    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810    0.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437    1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9251    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    1.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9447   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876   -0.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7970    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    3.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    4.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    3.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    3.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  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
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
  6 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  2 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CC3OC(O)(CC(O)C3C(O)=O)CC(O)CC3OC3C=CC(=O)OC(C)CC=CC=CC=CC=C2)C(O)C(N)C1O

> <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)

> <INCHI_KEY>
NCXMLFZGDNKEPB-UHFFFAOYSA-N

> <FORMULA>
C33H47NO13

> <MOLECULAR_WEIGHT>
665.7252

> <EXACT_MASS>
665.304740595

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
68.25970970296203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-[(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

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-1.694913093638562

> <ALOGPS_LOGS>
-3.38

> <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>
230.98999999999998

> <JCHEM_REFRACTIVITY>
169.88260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
natamycin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.778   3.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.238   4.411   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.393   3.392   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.853   3.883   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.007   2.864   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.702   1.355   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.162   1.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.317   0.826   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.012  -0.683   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.167  -1.702   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.321  -2.721   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.626  -1.211   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.931   0.298   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.391   0.789   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.777   1.317   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.082   2.827   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.927   3.845   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      15.541   3.317   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.862  -3.211   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.402  -3.702   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.097  -5.212   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.247  -2.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.787  -3.174   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.327  -3.664   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.632  -2.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.173  -2.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.018  -1.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.558  -2.117   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.253  -3.627   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.404  -1.098   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.944  -1.589   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.639  -3.098   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.211  -0.570   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.094   0.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.554   1.430   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.859   2.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.319   3.430   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.473   2.411   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.933   2.902   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.088   1.883   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.548   2.374   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.158   5.393   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.617   5.883   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.003   6.411   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       8.308   7.921   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       6.543   5.921   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.388   6.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   19                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   10   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    6                                                       
CONECT   42    4   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    2   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
22-[(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,]octacosa-8,14,16,18,20-pentaene-25-carboxylate	Generator
Pimafucin	MeSH
Myprozine	MeSH
Natamycin	MeSH
Tennecetin	MeSH

Chemical Formula

C₃₃H₄₇NO₁₃

Average Mass

665.7252 Da

Monoisotopic Mass

665.30474 Da

IUPAC Name

22-[(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

Traditional Name

natamycin

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CC3OC(O)(CC(O)C3C(O)=O)CC(O)CC3OC3C=CC(=O)OC(C)CC=CC=CC=CC=C2)C(O)C(N)C1O

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)

InChI Key

NCXMLFZGDNKEPB-UHFFFAOYSA-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
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	-3.5	ALOGPS
logP	-1.7	ChemAxon
logS	-3.4	ALOGPS
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	68.26 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

4283516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pimaricin (NP0137153)

MOL for NP0137153 (Pimaricin)

3D MOL for NP0137153 (Pimaricin)

3D SDF for NP0137153 (Pimaricin)

3D-SDF for NP0137153 (Pimaricin)

PDB for NP0137153 (Pimaricin)

3D PDB for NP0137153 (Pimaricin)

SMILES for NP0137153 (Pimaricin)

INCHI for NP0137153 (Pimaricin)

Structure for NP0137153 (Pimaricin)

3D Structure for NP0137153 (Pimaricin)