NP-MRD: Showing NP-Card for 2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid (NP0326369)

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Record Information

Version

2.0

Created at

2022-09-12 07:51:30 UTC

Updated at

2022-09-12 07:51:30 UTC

NP-MRD ID

NP0326369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

Description

2,4-Bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. 2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid is found in Ipomoea pes-caprae. 2,4-Bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514102D          

 48 51  0  0  0  0            999 V2000
    3.4862   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251514102D          

 48 51  0  0  0  0            999 V2000
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    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    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
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  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
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 22 35  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  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  1  0  0  0  0
 46 48  2  0  0  0  0
 41 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1(O)CCC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C1OC(=O)C=CC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O14/c35-22-8-1-19(2-9-22)5-12-29(41)47-31-27(46-28(40)13-6-20-3-10-23(36)25(38)17-20)15-16-34(45,33(43)44)32(31)48-30(42)14-7-21-4-11-24(37)26(39)18-21/h1-14,17-18,27,31-32,35-39,45H,15-16H2,(H,43,44)

> <INCHI_KEY>
YQNGFWXPPNEWNN-UHFFFAOYSA-N

> <FORMULA>
C34H30O14

> <MOLECULAR_WEIGHT>
662.6

> <EXACT_MASS>
662.163555646

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.23494998536336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
5.345958645

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.78603491368754

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.240190176240863

> <JCHEM_PKA_STRONGEST_BASIC>
-4.391081556250154

> <JCHEM_POLAR_SURFACE_AREA>
237.57999999999996

> <JCHEM_REFRACTIVITY>
168.092

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       6.508  -6.018   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.991  -5.750   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.464  -4.303   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.011  -5.750   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   35                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22    8   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35   22    4   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
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   41                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
2,4-Bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate	Generator

Chemical Formula

C₃₄H₃₀O₁₄

Average Mass

662.6000 Da

Monoisotopic Mass

662.16356 Da

IUPAC Name

2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

Traditional Name

2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1(O)CCC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC(=O)C=CC2=CC=C(O)C=C2)C1OC(=O)C=CC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H30O14/c35-22-8-1-19(2-9-22)5-12-29(41)47-31-27(46-28(40)13-6-20-3-10-23(36)25(38)17-20)15-16-34(45,33(43)44)32(31)48-30(42)14-7-21-4-11-24(37)26(39)18-21/h1-14,17-18,27,31-32,35-39,45H,15-16H2,(H,43,44)

InChI Key

YQNGFWXPPNEWNN-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
Ipomoea pes-caprae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Styrene
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Phenol
Cyclohexanol
Benzenoid
Hydroxy acid
Cyclitol or derivatives
Alpha-hydroxy acid
Fatty acyl
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	3.9	ALOGPS
logP	5.35	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.58 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	168.09 m³·mol⁻¹	ChemAxon
Polarizability	65.23 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

Not Available

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid (NP0326369)

MOL for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

3D MOL for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

3D SDF for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

3D-SDF for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

PDB for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

3D PDB for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

SMILES for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

INCHI for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

Structure for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)

3D Structure for NP0326369 (2,4-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid)