NP-MRD: Showing NP-Card for [3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0294322)

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Record Information

Version

2.0

Created at

2022-09-10 02:48:31 UTC

Updated at

2022-09-10 02:48:32 UTC

NP-MRD ID

NP0294322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[3-Hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 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. [3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Persicaria lapathifolia. [3-Hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 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


  Mrv1533004261502282D          

 45 48  0  0  0  0            999 V2000
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    3.2896   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6954   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 44  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004261502282D          

 45 48  0  0  0  0            999 V2000
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    5.5023   -5.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -5.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -4.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637   -5.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7842   -5.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   -5.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077   -5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498   -5.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -4.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -4.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -4.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4579   -3.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0602   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.0391    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  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
  7 10  1  0  0  0  0
 10 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
 14 15  2  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2(CO)OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O15/c31-13-20-24(37)26(39)27(40)29(42-20)45-30(15-32)28(43-23(36)12-6-17-3-9-19(34)10-4-17)25(38)21(44-30)14-41-22(35)11-5-16-1-7-18(33)8-2-16/h1-12,20-21,24-29,31-34,37-40H,13-15H2

> <INCHI_KEY>
BZSLWPMWZXMHEW-UHFFFAOYSA-N

> <FORMULA>
C30H34O15

> <MOLECULAR_WEIGHT>
634.587

> <EXACT_MASS>
634.189770395

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
62.570388560799735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.9318158289999998

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.698382225758508

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.097156592307622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849128024337

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
151.87130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0       5.665   0.897   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.141  -0.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.110  -1.712   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.586  -3.176   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.556  -4.321   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.031  -5.786   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.971  -5.786   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.464  -6.106   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.247  -7.835   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.676 -10.546   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.208 -10.385   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.113 -11.631   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.487 -13.037   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.645 -11.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.271 -10.063   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.802  -9.902   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.429  -8.495   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.960  -8.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.866  -9.580   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.397  -9.419   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.239 -10.987   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.708 -11.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.326 -10.546   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.146  -8.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.466  -9.896   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.319  -7.914   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.463  -8.944   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.928  -8.468   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.072  -9.499   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.537  -9.023   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.857  -7.517   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.321  -7.041   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.712  -6.486   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.248  -6.962   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.049  -4.001   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.019  -5.145   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.573  -2.536   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.067  -2.216   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.604  -1.392   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.128   0.073   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10   27                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    7   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₀H₃₄O₁₅

Average Mass

634.5870 Da

Monoisotopic Mass

634.18977 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2(CO)OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C2OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H34O15/c31-13-20-24(37)26(39)27(40)29(42-20)45-30(15-32)28(43-23(36)12-6-17-3-9-19(34)10-4-17)25(38)21(44-30)14-41-22(35)11-5-16-1-7-18(33)8-2-16/h1-12,20-21,24-29,31-34,37-40H,13-15H2

InChI Key

BZSLWPMWZXMHEW-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
Persicaria lapathifolia	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
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Disaccharide
Styrene
Fatty acid ester
Ketal
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	0.83	ALOGPS
logP	0.93	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	151.87 m³·mol⁻¹	ChemAxon
Polarizability	62.57 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 [3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0294322)

MOL for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0294322 ([3-hydroxy-5-(hydroxymethyl)-4-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate)