NP-MRD: Showing NP-Card for n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid (NP0162530)

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Record Information

Version

1.0

Created at

2022-09-02 20:56:42 UTC

Updated at

2022-09-02 20:56:43 UTC

NP-MRD ID

NP0162530

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid

Description

N-{[(2E)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]Hexan-2-ylidene]({[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]-C-hydroxycarbonimidoyl})methyl}-2-[(E)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid is found in Streptomyces griseofuscus and Streptomyces sahachiroi. Based on a literature review very few articles have been published on N-{[(2E)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]Hexan-2-ylidene]({[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]-C-hydroxycarbonimidoyl})methyl}-2-[(E)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022222562D          

 45 49  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2359    3.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    5.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1830    6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3819    5.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    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
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  9 34  1  0  0  0  0
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  5 38  2  0  0  0  0
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 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022222562D          

 45 49  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    3.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    4.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    4.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528    5.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    4.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    5.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    5.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    6.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    5.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    5.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    3.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 33  1  0  0  0  0
 31 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 37  1  0  0  0  0
  5 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162530

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C(=O)OC(C(O)=N/C(/C(/O)=N\C(=C\O)\C(C)=O)=C2\C(OC(C)=O)C(O)C3CN23)C2(C)CO2)=C2C=CC=C(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12+,24-23+

> <INCHI_KEY>
QIKVYJOCQXXRSJ-PJCBNKFBSA-N

> <FORMULA>
C31H33N3O11

> <MOLECULAR_WEIGHT>
623.615

> <EXACT_MASS>
623.211508895

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.03966292676461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(2E)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(E)-[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]-C-hydroxycarbonimidoyl]methyl}-2-[(E,E)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.5514949646666674

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.822049818432322

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.3265478141526765

> <JCHEM_PKA_STRONGEST_BASIC>
7.278545230234715

> <JCHEM_POLAR_SURFACE_AREA>
200.07999999999998

> <JCHEM_REFRACTIVITY>
158.8394

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(2E)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(E)-[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]-C-hydroxycarbonimidoyl]methyl}-2-[(E,E)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic 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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -4.174   6.480   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.650   7.945   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.619   9.089   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.305  10.498   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.156   8.265   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.186   7.121   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.632   9.730   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.088   9.375   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.377   8.899   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.521   9.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.986   9.454   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.201  11.436   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.564  10.840   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.342  12.086   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.104  10.840   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.610  10.520   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.580   9.375   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.657   3.440   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.141   6.067   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.657   5.800   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   34                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   13   24   33                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   33                                                       
CONECT   33   32   23   31                                                  
CONECT   34    9   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   34                                                       
CONECT   38    5   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   38   45                                                  
CONECT   45   44    3                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
N-{[(2E)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]({[(1E)-1-hydroxy-3-oxobut-1-en-2-yl]-C-hydroxycarbonimidoyl})methyl}-2-[(e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidate	Generator

Chemical Formula

C₃₁H₃₃N₃O₁₁

Average Mass

623.6150 Da

Monoisotopic Mass

623.21151 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C(=O)OC(C(O)=N/C(/C(/O)=N\C(=C\O)\C(C)=O)=C2\C(OC(C)=O)C(O)C3CN23)C2(C)CO2)=C2C=CC=C(C)C2=C1

InChI Identifier

InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12+,24-23+

InChI Key

QIKVYJOCQXXRSJ-PJCBNKFBSA-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 griseofuscus	LOTUS Database	35616633
Streptomyces sahachiroi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
1-naphthalenecarboxylic acid or derivatives
Alpha-amino acid amide
M-methoxybenzoic acid or derivatives
Alpha-amino acid or derivatives
Anisole
Alkyl aryl ether
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Piperidine
N-alkylpyrrolidine
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Enone
N-vinylaziridine
Vinylaziridine
Pyrrolidine
Vinylogous amide
Alpha,beta-unsaturated ketone
Vinylogous acid
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Ketone
Carboxylic acid ester
1,2-aminoalcohol
Organoheterocyclic compound
Aziridine
Azacycle
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Enamine
Ether
Oxirane
Amine
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.02	ALOGPS
logS	-4.5	ALOGPS

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

2300036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035911

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid (NP0162530)

MOL for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

3D MOL for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

3D SDF for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

3D-SDF for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

PDB for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

3D PDB for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

SMILES for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

INCHI for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

Structure for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)

3D Structure for NP0162530 (n-{[(2e)-3-(acetyloxy)-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene][(e)-[(1e)-1-hydroxy-3-oxobut-1-en-2-yl]-c-hydroxycarbonimidoyl]methyl}-2-[(e,e)-3-methoxy-5-methylnaphthalene-1-carbonyloxy]-2-(2-methyloxiran-2-yl)ethanimidic acid)