NP-MRD: Showing NP-Card for 7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid (NP0205258)

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Record Information

Version

2.0

Created at

2022-09-05 01:07:33 UTC

Updated at

2022-09-05 01:07:33 UTC

NP-MRD ID

NP0205258

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid

Description

7-[1,6-Dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid is found in Streptomyces nodosus. Based on a literature review very few articles have been published on 7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203072D          

 38 39  0  0  0  0            999 V2000
   -3.5942   19.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   18.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9710   17.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7834   17.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0656   17.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   16.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1602   16.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9727   16.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2549   15.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0673   15.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052203072D          

 38 39  0  0  0  0            999 V2000
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   -9.1014   12.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8192   13.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3495   14.3065    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
  2  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 16 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
 14 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0205258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC=CC=CC=CC(=O)NC1=CC(O)(C=CC=CC=CC(O)=NC2=C(O)CCC2=O)C(O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N2O7/c1-20(2)12-8-4-3-5-9-13-26(36)30-21-19-29(38,25(35)18-24(21)34)17-11-7-6-10-14-27(37)31-28-22(32)15-16-23(28)33/h3-11,13-14,17,19-20,25,32,35,38H,12,15-16,18H2,1-2H3,(H,30,36)(H,31,37)

> <INCHI_KEY>
FGASRROETNYTGG-UHFFFAOYSA-N

> <FORMULA>
C29H34N2O7

> <MOLECULAR_WEIGHT>
522.598

> <EXACT_MASS>
522.236601443

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.63326543766729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid

> <JCHEM_LOGP>
2.4289751676666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.726023190746336

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.759514830169012

> <JCHEM_PKA_STRONGEST_BASIC>
1.039600258151182

> <JCHEM_POLAR_SURFACE_AREA>
156.51999999999998

> <JCHEM_REFRACTIVITY>
154.57920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic 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      -6.709  36.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.236  35.278   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.246  34.098   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.752  35.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.279  33.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.796  33.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.322  31.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.839  31.582   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.366  30.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.882  29.867   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.409  28.420   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -16.926  28.153   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0     -14.419  27.240   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -14.946  25.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.956  24.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.483  23.166   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.966  22.899   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.483  21.626   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.149  20.856   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.149  19.316   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.815  18.546   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.815  17.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.482  16.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.482  14.696   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.815  13.926   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -9.148  13.926   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -9.148  12.386   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.902  11.481   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.438  11.957   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.378  10.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.918  10.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.394  11.481   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.859  11.957   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -15.999  22.899   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -16.526  21.452   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -16.989  24.079   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.463  25.526   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -17.452  26.705   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   34                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   16   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   14   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
7-[1,6-Dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidate	Generator

Chemical Formula

C₂₉H₃₄N₂O₇

Average Mass

522.5980 Da

Monoisotopic Mass

522.23660 Da

IUPAC Name

7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid

Traditional Name

7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC=CC=CC=CC(=O)NC1=CC(O)(C=CC=CC=CC(O)=NC2=C(O)CCC2=O)C(O)CC1=O

InChI Identifier

InChI=1S/C29H34N2O7/c1-20(2)12-8-4-3-5-9-13-26(36)30-21-19-29(38,25(35)18-24(21)34)17-11-7-6-10-14-27(37)31-28-22(32)15-16-23(28)33/h3-11,13-14,17,19-20,25,32,35,38H,12,15-16,18H2,1-2H3,(H,30,36)(H,31,37)

InChI Key

FGASRROETNYTGG-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
Streptomyces nodosus subsp. asukaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
N-acyl-amine
Vinylogous acid
Tertiary alcohol
1,2-diol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	2.43	ChemAxon
pKa (Strongest Acidic)	5.76	ChemAxon
pKa (Strongest Basic)	1.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	154.58 m³·mol⁻¹	ChemAxon
Polarizability	58.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

85244847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid (NP0205258)

MOL for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

3D MOL for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

3D SDF for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

3D-SDF for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

PDB for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

3D PDB for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

SMILES for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

INCHI for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

Structure for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)

3D Structure for NP0205258 (7-[1,6-dihydroxy-3-(9-methyldeca-2,4,6-trienamido)-4-oxocyclohex-2-en-1-yl]-n-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid)