NP-MRD: Showing NP-Card for 2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid (NP0219776)

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Record Information

Version

1.0

Created at

2022-09-05 20:52:59 UTC

Updated at

2022-09-05 20:52:59 UTC

NP-MRD ID

NP0219776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid

Description

2-({7-[4-(Dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222532D          

 30 30  0  0  0  0            999 V2000
    2.3941   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -6.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -8.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -0.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
M  END


  Mrv1652309052222532D          

 30 30  0  0  0  0            999 V2000
    2.3941   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -6.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -8.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -7.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -3.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -0.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=C(C)C=CC(O)=NC(CCC(O)=N)C(O)=O)C(=O)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O5/c1-14(5-12-20(27)24-18(22(29)30)10-11-19(23)26)13-15(2)21(28)16-6-8-17(9-7-16)25(3)4/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,23,26)(H,24,27)(H,29,30)

> <INCHI_KEY>
LMAAAXDPMICDDY-UHFFFAOYSA-N

> <FORMULA>
C22H29N3O5

> <MOLECULAR_WEIGHT>
415.49

> <EXACT_MASS>
415.210721046

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46514308229877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_LOGP>
0.04715624610250777

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9907298404367695

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5641474195884708

> <JCHEM_PKA_STRONGEST_BASIC>
12.76176726252077

> <JCHEM_POLAR_SURFACE_AREA>
134.28000000000003

> <JCHEM_REFRACTIVITY>
128.02039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.469  -7.962   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.239  -9.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.469 -10.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929 -10.629   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.159 -11.963   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.929 -13.296   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.619 -11.963   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.151 -13.296   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.691 -13.296   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.461 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.771 -15.964   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -4.771 -13.296   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.619 -14.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.159 -14.630   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.151 -15.964   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.779  -9.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.549  -7.962   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.089  -7.962   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.779  -6.628   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.239  -6.628   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.549  -5.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.779  -3.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.549  -2.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.089  -2.627   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.859  -1.293   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.089   0.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.399  -1.293   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.859  -3.961   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.089  -5.294   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoate	Generator

Chemical Formula

C₂₂H₂₉N₃O₅

Average Mass

415.4900 Da

Monoisotopic Mass

415.21072 Da

IUPAC Name

2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C=C(C)C=CC(O)=NC(CCC(O)=N)C(O)=O)C(=O)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C22H29N3O5/c1-14(5-12-20(27)24-18(22(29)30)10-11-19(23)26)13-15(2)21(28)16-6-8-17(9-7-16)25(3)4/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,23,26)(H,24,27)(H,29,30)

InChI Key

LMAAAXDPMICDDY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alkyl-phenylketone
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Phenylketone
Phenylpropane
Aniline or substituted anilines
Dialkylarylamine
Aryl alkyl ketone
Aryl ketone
Tertiary aliphatic/aromatic amine
Benzoyl
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Amino acid
Tertiary amine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Ketone
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.047	ChemAxon
pKa (Strongest Acidic)	-0.56	ChemAxon
pKa (Strongest Basic)	12.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.02 m³·mol⁻¹	ChemAxon
Polarizability	45.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

163046919

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid (NP0219776)

MOL for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D MOL for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D SDF for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

PDB for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D PDB for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

SMILES for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

INCHI for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

Structure for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)

3D Structure for NP0219776 (2-({7-[4-(dimethylamino)phenyl]-1-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dien-1-ylidene}amino)-4-(c-hydroxycarbonimidoyl)butanoic acid)