NP-MRD: Showing NP-Card for (2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0330573)

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Record Information

Version

2.0

Created at

2022-09-12 16:03:10 UTC

Updated at

2022-09-12 16:03:11 UTC

NP-MRD ID

NP0330573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

(2S,3S,4R,5S,6S)-3-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 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. (2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Lepisorus contortus. Based on a literature review very few articles have been published on (2S,3S,4R,5S,6S)-3-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218032D          

 42 45  0  0  1  0            999 V2000
    1.1851   -6.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1483   -3.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -3.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122218032D          

 42 45  0  0  1  0            999 V2000
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   -1.7613   -7.0706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5817   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -6.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227   -6.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721   -8.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -8.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -7.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -6.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -6.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6119   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1624   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735   -3.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1665   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 21 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0330573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@H](OCCC2=CC=C(O)C=C2)[C@@H](O[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c29-12-20-22(35)23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22-,23+,24-,25+,26-,27+,28-/m0/s1

> <INCHI_KEY>
RHQIZJFLMIOHRF-FOWDEOPGSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.566

> <EXACT_MASS>
594.194855775

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.457344761936625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-3-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
0.5704173010000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.23253856046564

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.165702163545099

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981103117968156

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
142.2228

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-3-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       2.212 -12.435   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.586 -11.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.491  -9.783   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.865  -8.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.770  -7.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.143  -5.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.049  -4.477   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.580  -4.638   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.485  -3.392   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.207  -6.045   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.738  -6.206   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.301  -7.291   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.054 -10.868   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.851 -12.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.225 -13.520   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.307 -13.681   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.130 -14.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.503 -16.173   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.028 -16.334   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.661 -14.605   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.288 -13.198   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.819 -13.037   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.446 -11.631   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.977 -11.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.882 -12.716   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.256 -14.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.161 -15.368   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.693 -15.207   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.598 -16.453   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.319 -13.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.414 -12.555   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.382 -11.953   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.009 -10.546   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.564  -9.300   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.303  -5.786   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.364  -5.786   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.870  -6.106   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.044  -7.359   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
CONECT   32   21   14   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   41                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37   34   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4R,5S,6S)-3-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₄

Average Mass

594.5660 Da

Monoisotopic Mass

594.19486 Da

IUPAC Name

(2S,3S,4R,5S,6S)-3-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(2S,3S,4R,5S,6S)-3-{[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](OCCC2=CC=C(O)C=C2)[C@@H](O[C@H]2OC[C@@](O)(CO)[C@@H]2O)[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O

InChI Identifier

InChI=1S/C28H34O14/c29-12-20-22(35)23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22-,23+,24-,25+,26-,27+,28-/m0/s1

InChI Key

RHQIZJFLMIOHRF-FOWDEOPGSA-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
Lepisorus contortus	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
Disaccharide
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary 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	0.57	ChemAxon
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	142.22 m³·mol⁻¹	ChemAxon
Polarizability	58.46 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

163195486

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0330573)

MOL for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0330573 ((2s,3s,4r,5s,6s)-3-{[(2r,3s,4s)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)