NP-MRD: Showing NP-Card for n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide (NP0146535)

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Record Information

Version

2.0

Created at

2022-09-02 01:57:01 UTC

Updated at

2022-09-02 01:57:01 UTC

NP-MRD ID

NP0146535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide

Description

N-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-2,3-dihydro-1,4-benzodioxin-2-yl}-N-hydroxy-2-(methoxyimino)-3-methylpentanamide belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide is found in Hydnellum suaveolens. Based on a literature review very few articles have been published on N-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-2,3-dihydro-1,4-benzodioxin-2-yl}-N-hydroxy-2-(methoxyimino)-3-methylpentanamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203572D          

 45 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022203572D          

 45 48  0  0  0  0            999 V2000
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   -2.7835    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.0000   -1.6500    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
  3  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 29 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  2  0  0  0  0
 23 41  1  0  0  0  0
 41 42  2  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0146535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC1(OC2=CC=C(C=C2OC1=O)C1=C(O)C(=O)C(=C(O)C1=O)C1=CC=C(O)C=C1)N(O)C(=O)C(=NOC)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C32H34N2O11/c1-6-16(3)15-32(34(42)30(40)25(33-43-5)17(4)7-2)31(41)44-22-14-19(10-13-21(22)45-32)24-28(38)26(36)23(27(37)29(24)39)18-8-11-20(35)12-9-18/h8-14,16-17,35-36,39,42H,6-7,15H2,1-5H3

> <INCHI_KEY>
LKOZTADJUQPEKD-UHFFFAOYSA-N

> <FORMULA>
C32H34N2O11

> <MOLECULAR_WEIGHT>
622.627

> <EXACT_MASS>
622.216259923

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
64.56960971437789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-2,3-dihydro-1,4-benzodioxin-2-yl}-N-hydroxy-2-(methoxyimino)-3-methylpentanamide

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
6.245108268333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.082858334233784

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.751566482041495

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0116966307229855

> <JCHEM_POLAR_SURFACE_AREA>
192.48999999999995

> <JCHEM_REFRACTIVITY>
161.6248

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-N-hydroxy-2-(methoxyimino)-3-methylpentanamide

> <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       4.303   2.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.313   1.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.797   1.857   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.270   3.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.807   0.677   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.183  -1.037   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.710  -2.485   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.173   0.142   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.646   1.589   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.689  -0.125   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.216  -1.572   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -4.733  -1.840   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.723  -0.660   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.679   1.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.196   0.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.153   2.502   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.636   2.769   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   19   44                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25   39                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   24   40                                                  
CONECT   40   39                                                            
CONECT   41   23   42                                                       
CONECT   42   41   20   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43    6   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₄N₂O₁₁

Average Mass

622.6270 Da

Monoisotopic Mass

622.21626 Da

IUPAC Name

N-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-2,3-dihydro-1,4-benzodioxin-2-yl}-N-hydroxy-2-(methoxyimino)-3-methylpentanamide

Traditional Name

N-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-N-hydroxy-2-(methoxyimino)-3-methylpentanamide

CAS Registry Number

Not Available

SMILES

CCC(C)CC1(OC2=CC=C(C=C2OC1=O)C1=C(O)C(=O)C(=C(O)C1=O)C1=CC=C(O)C=C1)N(O)C(=O)C(=NOC)C(C)CC

InChI Identifier

InChI=1S/C32H34N2O11/c1-6-16(3)15-32(34(42)30(40)25(33-43-5)17(4)7-2)31(41)44-22-14-19(10-13-21(22)45-32)24-28(38)26(36)23(27(37)29(24)39)18-8-11-20(35)12-9-18/h8-14,16-17,35-36,39,42H,6-7,15H2,1-5H3

InChI Key

LKOZTADJUQPEKD-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

Species Name	Source	Reference
Hydnellum suaveolens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Benzodioxane
Benzo-1,4-dioxane
Alpha-amino acid or derivatives
Quinone
P-benzoquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Para-dioxin
Monocyclic benzene moiety
Vinylogous acid
Cyclic ketone
Oxime ether
Lactone
Ketone
Hydroxamic acid
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Enol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.45	ALOGPS
logP	6.25	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	192.49 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.62 m³·mol⁻¹	ChemAxon
Polarizability	64.57 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	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

162816730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide (NP0146535)

MOL for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

3D MOL for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

3D SDF for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

3D-SDF for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

PDB for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

3D PDB for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

SMILES for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

INCHI for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

Structure for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)

3D Structure for NP0146535 (n-{6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl}-n-hydroxy-2-(methoxyimino)-3-methylpentanamide)