NP-MRD: Showing NP-Card for 2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0207134)

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Record Information

Version

2.0

Created at

2022-09-05 03:37:29 UTC

Updated at

2022-09-05 03:37:30 UTC

NP-MRD ID

NP0207134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Description

2-{[3-(Acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. 2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is found in Lilium mackliniae. 2-{[3-(Acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507322D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241507322D          

 48 51  0  0  0  0            999 V2000
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    4.0964   -5.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -5.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -5.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -5.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118   -6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -7.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -8.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469   -7.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -6.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -5.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792   -6.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507   -7.3413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815   -6.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -6.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -7.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009   -6.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -5.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -5.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -5.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -6.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -7.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   -5.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243   -5.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -5.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6213   -4.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833   -5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2353   -4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0423   -4.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -4.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013   -4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6562   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4632   -5.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042   -5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2972   -5.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2623   -4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -4.2561    0.0000 O   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
  5  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 34 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)OC(CO)C(OC(=O)C=CC2=CC=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H36O16/c1-17(36)43-29-27(42)28(45-24(39)12-6-18-2-8-20(37)9-3-18)23(15-34)44-31(29)48-32(16-35)30(26(41)22(14-33)47-32)46-25(40)13-7-19-4-10-21(38)11-5-19/h2-13,22-23,26-31,33-35,37-38,41-42H,14-16H2,1H3

> <INCHI_KEY>
ODUKECVEOGSOLA-UHFFFAOYSA-N

> <FORMULA>
C32H36O16

> <MOLECULAR_WEIGHT>
676.624

> <EXACT_MASS>
676.200335079

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
66.83605716464342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.372941239333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.6991596761317

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.097396124563488

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563523013

> <JCHEM_POLAR_SURFACE_AREA>
248.19999999999996

> <JCHEM_REFRACTIVITY>
161.02279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.171  -8.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.201  -6.984   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.725  -5.519   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.707  -7.304   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.183  -8.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.153  -9.913   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.647  -9.593   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.616 -10.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.586  -9.593   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.079  -9.913   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.862 -11.643   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.386 -13.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.291 -14.353   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.665 -15.760   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.846 -13.107   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.941 -14.353   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.370 -11.643   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.906 -11.167   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.761 -12.197   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.081 -13.704   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.297 -11.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.152 -12.752   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.313 -12.276   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.457 -13.307   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.922 -12.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.242 -11.324   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.706 -10.848   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.097 -10.294   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.633 -10.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.629 -11.378   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.135 -11.698   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.611 -13.163   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.581 -14.307   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.166 -10.554   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.672 -10.874   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.702  -9.729   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.227  -8.265   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.209 -10.050   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.239  -8.905   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.746  -9.225   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.776  -8.081   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.282  -8.401   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.758  -9.866   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.265 -10.186   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.728 -11.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.221 -10.690   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.690  -9.089   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.720  -7.945   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   47                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11   17                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30    6   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
CONECT   47   34    5   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₂H₃₆O₁₆

Average Mass

676.6240 Da

Monoisotopic Mass

676.20034 Da

IUPAC Name

2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)OC(CO)C(OC(=O)C=CC2=CC=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C32H36O16/c1-17(36)43-29-27(42)28(45-24(39)12-6-18-2-8-20(37)9-3-18)23(15-34)44-31(29)48-32(16-35)30(26(41)22(14-33)47-32)46-25(40)13-7-19-4-10-21(38)11-5-19/h2-13,22-23,26-31,33-35,37-38,41-42H,14-16H2,1H3

InChI Key

ODUKECVEOGSOLA-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
Lilium mackliniae	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

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Ketal
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.36	ALOGPS
logP	1.37	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	161.02 m³·mol⁻¹	ChemAxon
Polarizability	66.84 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

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate (NP0207134)

MOL for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0207134 (2-{[3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate)