NP-MRD: Showing NP-Card for (2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid (NP0236735)

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Record Information

Version

2.0

Created at

2022-09-06 19:42:32 UTC

Updated at

2022-09-06 19:42:32 UTC

NP-MRD ID

NP0236735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid

Description

Purealin belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. (2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid is found in Pseudoceratina verrucosa. (2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid was first documented in 2006 (PMID: 16539395). Based on a literature review very few articles have been published on Purealin (PMID: 28078539).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221422D          

 45 48  0  0  1  0            999 V2000
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  8 45  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062221422D          

 45 48  0  0  1  0            999 V2000
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    2.1512    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    1.7994    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5802    0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -1.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -1.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -1.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091   -2.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236   -3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4381   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438   -4.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313   -5.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -6.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243   -5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.6756    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    1.2519    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  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
 38 40  1  0  0  0  0
 35 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 44  2  0  0  0  0
 44 45  1  0  0  0  0
  8 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0236735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCCOC2=C(Br)C=C(C\C(=N/O)C(O)=NCCC3=CNC(=N)N3)C=C2Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C27H29Br4N7O7/c1-43-22-17(30)10-27(23(39)20(22)31)11-19(38-45-27)25(41)33-4-2-6-44-21-15(28)7-13(8-16(21)29)9-18(37-42)24(40)34-5-3-14-12-35-26(32)36-14/h7-8,10,12,23,39,42H,2-6,9,11H2,1H3,(H,33,41)(H,34,40)(H3,32,35,36)/b37-18+/t23-,27+/m1/s1

> <INCHI_KEY>
FFJLRVBPVWKFTA-XDLMQZPOSA-N

> <FORMULA>
C27H29Br4N7O7

> <MOLECULAR_WEIGHT>
883.187

> <EXACT_MASS>
878.886198

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
72.56306830628242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[3,5-dibromo-4-(3-{[(5R,10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]propanimidic acid

> <JCHEM_LOGP>
1.2885664750009982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.955019928991451

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5243727801258333

> <JCHEM_PKA_STRONGEST_BASIC>
7.674277880890577

> <JCHEM_POLAR_SURFACE_AREA>
202.47

> <JCHEM_REFRACTIVITY>
192.21789999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3,5-dibromo-4-(3-{[(5R,10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.398   8.052   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.867   7.891   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.240   6.484   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.709   6.323   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -5.803   7.569   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -6.082   4.916   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.551   4.755   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.987   3.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.519   3.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.145   5.238   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0     -10.677   5.399   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -5.481   3.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.320   1.819   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.986   1.049   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.986  -0.491   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.653   1.819   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.319   1.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.015   1.819   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.348   1.049   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.682   1.819   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.016   1.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.349   1.819   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0       5.349   3.359   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0       6.683   1.049   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.683  -0.491   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.017  -1.261   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.017  -2.801   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.683  -3.571   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       5.349  -2.801   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.350  -3.571   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.684  -2.801   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       9.350  -5.111   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.684  -5.881   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.684  -7.421   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.018  -8.191   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.425  -7.565   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      14.455  -8.709   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      13.685 -10.043   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      14.311 -11.450   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      12.179  -9.723   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.349  -1.261   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.016  -0.491   0.000  0.00  0.00           C+0
HETATM   43 Br   UNK     0       2.682  -1.261   0.000  0.00  0.00          Br+0
HETATM   44  N   UNK     0      -6.727   1.192   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      -7.757   2.337   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   45                                             
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   35                                                       
CONECT   41   25   42                                                       
CONECT   42   41   21   43                                                  
CONECT   43   42                                                            
CONECT   44   13   45                                                       
CONECT   45   44    8                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₉Br₄N₇O₇

Average Mass

883.1870 Da

Monoisotopic Mass

878.88620 Da

IUPAC Name

(2E)-3-[3,5-dibromo-4-(3-{[(5R,10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(N-hydroxyimino)-N-[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCCOC2=C(Br)C=C(C\C(=N/O)C(O)=NCCC3=CNC(=N)N3)C=C2Br)C=C1Br

InChI Identifier

InChI=1S/C27H29Br4N7O7/c1-43-22-17(30)10-27(23(39)20(22)31)11-19(38-45-27)25(41)33-4-2-6-44-21-15(28)7-13(8-16(21)29)9-18(37-42)24(40)34-5-3-14-12-35-26(32)36-14/h7-8,10,12,23,39,42H,2-6,9,11H2,1H3,(H,33,41)(H,34,40)(H3,32,35,36)/b37-18+/t23-,27+/m1/s1

InChI Key

FFJLRVBPVWKFTA-XDLMQZPOSA-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
Pseudoceratina verrucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Bromobenzene
Aminoimidazole
Fatty amide
Aryl bromide
Monocyclic benzene moiety
Fatty acyl
Aryl halide
Imidazole
Isoxazoline
Ketoxime
Azole
Heteroaromatic compound
Bromohydrin
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Oxime ether
Halohydrin
Amino acid or derivatives
Oxacycle
Azacycle
Bromoalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Carboxylic acid derivative
Ether
Vinyl bromide
Oxime
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Primary amine
Amine
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organobromide
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	1.29	ChemAxon
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	7.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	202.47 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	192.22 m³·mol⁻¹	ChemAxon
Polarizability	72.56 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

C00028474

Chemspider ID

7875224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9601085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takito J, Kobayashi J, Nakamura M, Ohizumi Y, Nonomura Y: Unfolding of the myosin head by purealin in glycerol. Anat Sci Int. 2018 Mar;93(2):197-202. doi: 10.1007/s12565-017-0389-7. Epub 2017 Jan 11. [PubMed:28078539 ]
Zhu G, Yang F, Balachandran R, Hook P, Vallee RB, Curran DP, Day BW: Synthesis and biological evaluation of purealin and analogues as cytoplasmic dynein heavy chain inhibitors. J Med Chem. 2006 Mar 23;49(6):2063-76. doi: 10.1021/jm051030l. [PubMed:16539395 ]
LOTUS database [Link]

Showing NP-Card for (2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid (NP0236735)

MOL for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D MOL for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D SDF for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D-SDF for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

PDB for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D PDB for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

SMILES for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

INCHI for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

Structure for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D Structure for NP0236735 ((2e)-3-[3,5-dibromo-4-(3-{[(5r,10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}propoxy)phenyl]-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)