NP-MRD: Showing NP-Card for 8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid (NP0223152)

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Record Information

Version

2.0

Created at

2022-09-06 01:09:56 UTC

Updated at

2022-09-06 01:09:56 UTC

NP-MRD ID

NP0223152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid

Description

8-[3-(Acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid is found in Tricholoma acerbum. Based on a literature review very few articles have been published on 8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203102D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062203102D          

 48 49  0  0  0  0            999 V2000
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    2.8579   -8.2500    0.0000 O   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
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -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
    5.7158   -2.4750    0.0000 C   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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  3  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C=C(C#CC(=C)CCC=C(C)C(O)=O)C(=O)C(OC(=O)C(C)=CCCC(=C)C#CC2=CC(OC(C)=O)=CC(O)=C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O12/c1-20(9-7-11-22(3)35(43)44)14-16-27-18-30(47-25(6)38)33(42)34(32(27)41)48-36(45)23(4)12-8-10-21(2)13-15-26-17-28(46-24(5)37)19-29(39)31(26)40/h11-12,17-19,30,33-34,39-40,42H,1-2,7-10H2,3-6H3,(H,43,44)

> <INCHI_KEY>
KGBCLGUIYVEELO-UHFFFAOYSA-N

> <FORMULA>
C36H36O12

> <MOLECULAR_WEIGHT>
660.672

> <EXACT_MASS>
660.220676599

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
69.95776363429457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid

> <JCHEM_LOGP>
5.260715611666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.736482748304155

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.338722256593224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7126481144111922

> <JCHEM_POLAR_SURFACE_AREA>
193.96

> <JCHEM_REFRACTIVITY>
172.70080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic 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       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -29.260   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.338 -30.030   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.338 -31.570   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.004 -32.340   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.003 -30.030   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.003 -26.950   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   27   38                                                  
CONECT   38   37                                                            
CONECT   39   14    5   40                                                  
CONECT   40   39                                                            
CONECT   41    2   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
8-[3-(Acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoate	Generator

Chemical Formula

C₃₆H₃₆O₁₂

Average Mass

660.6720 Da

Monoisotopic Mass

660.22068 Da

IUPAC Name

8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid

Traditional Name

8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C=C(C#CC(=C)CCC=C(C)C(O)=O)C(=O)C(OC(=O)C(C)=CCCC(=C)C#CC2=CC(OC(C)=O)=CC(O)=C2O)C1O

InChI Identifier

InChI=1S/C36H36O12/c1-20(9-7-11-22(3)35(43)44)14-16-27-18-30(47-25(6)38)33(42)34(32(27)41)48-36(45)23(4)12-8-10-21(2)13-15-26-17-28(46-24(5)37)19-29(39)31(26)40/h11-12,17-19,30,33-34,39-40,42H,1-2,7-10H2,3-6H3,(H,43,44)

InChI Key

KGBCLGUIYVEELO-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
Tricholoma acerbum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Phenol ester
Catechol
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Fatty acid ester
Phenol
Alpha-acyloxy ketone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Cyclitol or derivatives
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Ketone
Carboxylic acid ester
Cyclic ketone
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
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	5.26	ChemAxon
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.96 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	172.7 m³·mol⁻¹	ChemAxon
Polarizability	69.96 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

162997526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid (NP0223152)

MOL for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

3D MOL for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

3D SDF for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

3D-SDF for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

PDB for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

3D PDB for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

SMILES for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

INCHI for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

Structure for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)

3D Structure for NP0223152 (8-[3-(acetyloxy)-5-({8-[5-(acetyloxy)-2,3-dihydroxyphenyl]-2-methyl-6-methylideneoct-2-en-7-ynoyl}oxy)-4-hydroxy-6-oxocyclohex-1-en-1-yl]-2-methyl-6-methylideneoct-2-en-7-ynoic acid)