NP-MRD: Showing NP-Card for methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate (NP0252925)

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Record Information

Version

2.0

Created at

2022-09-07 16:37:14 UTC

Updated at

2022-09-07 16:37:14 UTC

NP-MRD ID

NP0252925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate

Description

Methyl (1R,2S,3R,4R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate is found in Ipomoea pes-caprae. Based on a literature review very few articles have been published on methyl (1R,2S,3R,4R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218372D          

 38 40  0  0  1  0            999 V2000
    2.9218   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6131   -3.0805    0.0000 O   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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  2  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
   -2.8579   -7.4250    0.0000 O   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  2  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  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  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 23 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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    2.0215   -2.2296    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -3.3578    0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6182   -0.6259    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -0.1444    2.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1895    1.1172    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.5917    2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621    0.8537    3.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0852    1.5232    3.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -0.9272   -3.4167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3672   -2.2219   -3.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3137    0.0024    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 64  1  0
M  END


  Mrv1652309072218372D          

 38 40  0  0  1  0            999 V2000
    2.9218   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 23 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0252925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(O)CC[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-36-25(34)26(35)11-10-20(37-21(31)8-4-14-2-6-16(27)18(29)12-14)23(24(26)33)38-22(32)9-5-15-3-7-17(28)19(30)13-15/h2-9,12-13,20,23-24,27-30,33,35H,10-11H2,1H3/b8-4+,9-5+/t20-,23+,24+,26-/m1/s1

> <INCHI_KEY>
LKJXHONEKFPONJ-BOFSYFKSSA-N

> <FORMULA>
C26H26O12

> <MOLECULAR_WEIGHT>
530.482

> <EXACT_MASS>
530.142426277

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.71416568284128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,3R,4R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate

> <JCHEM_LOGP>
2.761527304666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.504797273920534

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.906067270843915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.804044803592501

> <JCHEM_POLAR_SURFACE_AREA>
200.28

> <JCHEM_REFRACTIVITY>
131.3125

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,3R,4R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.454  -3.123   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.464  -4.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.991  -5.750   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.508  -6.018   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.011  -5.750   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   37                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15                                                       
CONECT   23    9   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29                                                       
CONECT   37   23    5   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2S,3R,4R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylic acid	Generator

Chemical Formula

C₂₆H₂₆O₁₂

Average Mass

530.4820 Da

Monoisotopic Mass

530.14243 Da

IUPAC Name

methyl (1R,2S,3R,4R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate

Traditional Name

methyl (1R,2S,3R,4R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(O)CC[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1O

InChI Identifier

InChI=1S/C26H26O12/c1-36-25(34)26(35)11-10-20(37-21(31)8-4-14-2-6-16(27)18(29)12-14)23(24(26)33)38-22(32)9-5-15-3-7-17(28)19(30)13-15/h2-9,12-13,20,23-24,27-30,33,35H,10-11H2,1H3/b8-4+,9-5+/t20-,23+,24+,26-/m1/s1

InChI Key

LKJXHONEKFPONJ-BOFSYFKSSA-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 acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Cyclohexanol
Fatty acid ester
Phenol
Cyclitol or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Methyl ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
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	2.76	ChemAxon
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.31 m³·mol⁻¹	ChemAxon
Polarizability	51.71 Å³	ChemAxon
Number of Rings	3	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

163194139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate (NP0252925)

MOL for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

3D MOL for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

3D SDF for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

3D-SDF for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

PDB for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

3D PDB for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

SMILES for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

INCHI for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

Structure for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)

3D Structure for NP0252925 (methyl (1r,2s,3r,4r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,2-dihydroxycyclohexane-1-carboxylate)