NP-MRD: Showing NP-Card for (2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid (NP0156469)

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Record Information

Version

2.0

Created at

2022-09-02 13:40:51 UTC

Updated at

2022-09-02 13:40:51 UTC

NP-MRD ID

NP0156469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid

Description

(2E)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (2E)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215402D          

 49 50  0  0  0  0            999 V2000
   -4.1343   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    1.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    0.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    2.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    2.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    4.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    5.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661    6.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235    7.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    6.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    7.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    6.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7095    7.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    6.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    6.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244    5.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    4.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    2.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    2.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909    0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -1.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -2.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -3.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -2.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -1.5136    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 39 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

108109  0  0  0  0  0  0  0  0999 V2000
    7.3990    4.1225   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022215402D          

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   -0.5620   -1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620   -2.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -3.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -2.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054   -1.5136    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 13 35  1  0  0  0  0
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 36 37  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 45 47  1  0  0  0  0
 39 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC(O)(CC(OC(=O)\C=C\C(O)=N)C1C)C(C)C(O)C(C)C1OC(=O)\C(C)=C\C(\C)=C\C(C)C(O)C(C)C\C(C)=C\C=C\C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C38H59NO10/c1-11-29-26(7)31(47-33(41)16-15-32(39)40)20-38(45,49-29)28(9)35(43)27(8)36-30(46-10)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-25(6)37(44)48-36/h12-16,18-19,23-24,26-31,34-36,42-43,45H,11,17,20H2,1-10H3,(H2,39,40)/b14-12+,16-15+,21-13+,22-18+,25-19+

> <INCHI_KEY>
NYSJCTVMECTFDC-CCTUOFMJSA-N

> <FORMULA>
C38H59NO10

> <MOLECULAR_WEIGHT>
689.887

> <EXACT_MASS>
689.413897104

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
76.10305237758834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.7425984094934344

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.481408535833696

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.002846857027689609

> <JCHEM_PKA_STRONGEST_BASIC>
12.108595261621948

> <JCHEM_POLAR_SURFACE_AREA>
175.82999999999996

> <JCHEM_REFRACTIVITY>
201.56870000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic 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      -7.717  -2.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.717  -1.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.384  -0.515   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.384   1.025   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.050   1.795   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.040   2.974   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.060   2.974   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.587   4.421   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.544   2.707   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.017   1.260   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.554   3.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.037   3.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.080   5.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.602   5.099   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.098   5.465   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.009   4.224   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.897   6.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.762   7.822   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.139   7.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.773   9.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.235   9.121   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.007  10.711   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.097  11.953   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.137  13.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.780  12.751   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.307  14.199   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.258  12.986   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.191  14.524   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.762  12.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.963  11.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.099  10.263   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.279  10.392   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.087   8.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.147   7.375   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.764   6.133   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.277   4.997   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.780   5.331   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.716   1.025   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.716  -0.515   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.383  -1.285   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.383  -2.825   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.716  -3.595   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.049  -3.595   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.049  -5.135   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.285  -5.905   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       0.285  -7.445   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0       1.618  -5.135   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.050  -1.285   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.050  -2.825   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   38                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   13   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38    5   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   39    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2E)-4-[(6-Ethyl-2-hydroxy-2-{3-hydroxy-4-[(4E,6E,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidate	Generator

Chemical Formula

C₃₈H₅₉NO₁₀

Average Mass

689.8870 Da

Monoisotopic Mass

689.41390 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1OC(O)(CC(OC(=O)\C=C\C(O)=N)C1C)C(C)C(O)C(C)C1OC(=O)\C(C)=C\C(\C)=C\C(C)C(O)C(C)C\C(C)=C\C=C\C1OC

InChI Identifier

InChI=1S/C38H59NO10/c1-11-29-26(7)31(47-33(41)16-15-32(39)40)20-38(45,49-29)28(9)35(43)27(8)36-30(46-10)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-25(6)37(44)48-36/h12-16,18-19,23-24,26-31,34-36,42-43,45H,11,17,20H2,1-10H3,(H2,39,40)/b14-12+,16-15+,21-13+,22-18+,25-19+

InChI Key

NYSJCTVMECTFDC-CCTUOFMJSA-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 hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
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
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.2	ALOGPS
logP	3.74	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	0.0028	ChemAxon
pKa (Strongest Basic)	12.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	201.57 m³·mol⁻¹	ChemAxon
Polarizability	76.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

78444953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13562860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid (NP0156469)

MOL for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

3D MOL for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

3D SDF for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

3D-SDF for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

PDB for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

3D PDB for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

SMILES for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

INCHI for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

Structure for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)

3D Structure for NP0156469 ((2e)-4-[(6-ethyl-2-hydroxy-2-{3-hydroxy-4-[(4e,6e,12e,14e)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-5-methyloxan-4-yl)oxy]-4-oxobut-2-enimidic acid)