NP-MRD: Showing NP-Card for n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0182639)

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Record Information

Version

2.0

Created at

2022-09-03 21:22:58 UTC

Updated at

2022-09-03 21:22:58 UTC

NP-MRD ID

NP0182639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

Description

N-[(3S,6S,7S,10S,14R,15S)-15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on N-[(3S,6S,7S,10S,14R,15S)-15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223222D          

 47 49  0  0  1  0            999 V2000
    3.1177    8.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    7.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    8.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    7.0080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4656    7.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    5.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9922    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8400    8.2498    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
  4  2  1  1  0  0  0
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  4 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032223222D          

 47 49  0  0  1  0            999 V2000
    3.1177    8.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    7.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6586    7.0080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4656    7.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    5.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9922    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    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    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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
    2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.8400    8.2498    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 37 41  2  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0182639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H](CC2=CC=CC=C2)OC(=O)[C@H](C)OC(=O)[C@@H](N=C(O)C2=CC=CC(N=CO)=C2O)[C@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O12/c1-17(2)26-31(42)44-18(3)24(35-28(39)21-13-10-14-22(25(21)37)34-16-36)30(41)45-19(4)29(40)46-23(15-20-11-8-7-9-12-20)27(38)33(5,6)32(43)47-26/h7-14,16-19,23-24,26-27,37-38H,15H2,1-6H3,(H,34,36)(H,35,39)/t18-,19-,23-,24-,26-,27-/m0/s1

> <INCHI_KEY>
KHAIDUWWKKROCZ-YVTBCLTRSA-N

> <FORMULA>
C33H40N2O12

> <MOLECULAR_WEIGHT>
656.685

> <EXACT_MASS>
656.258124736

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.89377080071347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,7S,10S,14R,15S)-15-benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

> <JCHEM_LOGP>
6.536188610333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.332078322098861

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2877554917999063

> <JCHEM_PKA_STRONGEST_BASIC>
0.05987715183510278

> <JCHEM_POLAR_SURFACE_AREA>
210.84

> <JCHEM_REFRACTIVITY>
166.03180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,7S,10S,14R,15S)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.820  15.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.037  14.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.463  15.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.829  13.082   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.336  13.402   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.106  12.068   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.637  11.907   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.075  10.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.152   9.822   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.615  10.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.319   8.441   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.334  11.550   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -5.335  10.780   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.301  15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   37   33   42                                                  
CONECT   42   41                                                            
CONECT   43   29   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    4   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
N-[(3S,6S,7S,10S,14R,15S)-15-Benzyl-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-10-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₃₃H₄₀N₂O₁₂

Average Mass

656.6850 Da

Monoisotopic Mass

656.25812 Da

IUPAC Name

Traditional Name

N-[(3S,6S,7S,10S,14R,15S)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@H](CC2=CC=CC=C2)OC(=O)[C@H](C)OC(=O)[C@@H](N=C(O)C2=CC=CC(N=CO)=C2O)[C@H](C)OC1=O

InChI Identifier

InChI=1S/C33H40N2O12/c1-17(2)26-31(42)44-18(3)24(35-28(39)21-13-10-14-22(25(21)37)34-16-36)30(41)45-19(4)29(40)46-23(15-20-11-8-7-9-12-20)27(38)33(5,6)32(43)47-26/h7-14,16-19,23-24,26-27,37-38H,15H2,1-6H3,(H,34,36)(H,35,39)/t18-,19-,23-,24-,26-,27-/m0/s1

InChI Key

KHAIDUWWKKROCZ-YVTBCLTRSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	6.54	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	0.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166.03 m³·mol⁻¹	ChemAxon
Polarizability	65.89 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

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

162902469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0182639)

MOL for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D MOL for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D SDF for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D-SDF for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

PDB for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D PDB for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

SMILES for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

INCHI for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

Structure for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D Structure for NP0182639 (n-[(3s,6s,7s,10s,14r,15s)-15-benzyl-14-hydroxy-10-isopropyl-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)