NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0210702)

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Record Information

Version

2.0

Created at

2022-09-05 08:38:28 UTC

Updated at

2022-09-05 08:38:28 UTC

NP-MRD ID

NP0210702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Calceolarioside E 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. (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Lippia alba and Retzia capensis. (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate was first documented in 2008 (PMID: 17705148). Based on a literature review a small amount of articles have been published on Calceolarioside E (PMID: 19485331) (PMID: 33578811).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210382D          

 43 46  0  0  1  0            999 V2000
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   -1.9016   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052210382D          

 43 46  0  0  1  0            999 V2000
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   -4.1769   -7.8859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6618   -8.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -8.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9672   -9.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316   -9.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112   -9.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4756  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605  -11.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250  -12.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810  -11.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659  -11.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1166  -10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -7.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3329   -7.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -6.4648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3631   -5.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -5.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.7741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9136   -3.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0177   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8247   -3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -4.2590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9177   -4.0041    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
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0210702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OCCC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23-,24-,25+,26-,27+,28-/m1/s1

> <INCHI_KEY>
MOOYCEWTRITIQB-UIKPAZBQSA-N

> <FORMULA>
C28H34O15

> <MOLECULAR_WEIGHT>
610.565

> <EXACT_MASS>
610.189770395

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.53389129680956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.2668519793333341

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.642026566906026

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.009851621386701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142379131408876

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
144.20370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.645  -9.898   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.550 -11.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.923 -12.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.392 -12.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.765 -14.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.766 -14.279   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.393 -15.686   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.487 -16.932   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.114 -18.339   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.044 -16.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.949 -18.017   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.671 -15.364   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.081 -10.983   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.986 -12.229   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.360 -13.635   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.829 -13.796   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.202 -15.203   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.265 -14.881   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.797 -14.720   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.702 -15.966   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.234 -15.805   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.139 -17.051   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.512 -18.458   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.981 -18.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.354 -20.026   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.260 -21.272   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.633 -22.679   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.791 -21.111   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.696 -22.357   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -11.418 -19.704   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.423 -13.313   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.955 -13.152   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.518 -12.068   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.144 -10.661   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.239  -9.415   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.699  -9.415   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.223  -7.950   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.469  -7.045   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.439  -5.901   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.500  -5.901   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.006  -6.221   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.715  -7.950   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.180  -7.474   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   33                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   19   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   14   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   42                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   38   35   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₁₅

Average Mass

610.5650 Da

Monoisotopic Mass

610.18977 Da

IUPAC Name

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

Traditional Name

(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-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(O)=C2)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23-,24-,25+,26-,27+,28-/m1/s1

InChI Key

MOOYCEWTRITIQB-UIKPAZBQSA-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
Lippia alba	LOTUS Database	35616633
Retzia capensis	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
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxane
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Oxolane
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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	0.27	ChemAxon
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	144.2 m³·mol⁻¹	ChemAxon
Polarizability	58.53 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

C00033687

Chemspider ID

9459943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11284950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sena Filho JG, Nimmo SL, Xavier HS, Barbosa-Filho JM, Cichewicz RH: Phenylethanoid and lignan glycosides from polar extracts of Lantana, a genus of verbenaceous plants widely used in traditional herbal therapies. J Nat Prod. 2009 Jul;72(7):1344-7. doi: 10.1021/np900086y. [PubMed:19485331 ]
Amirova KM, Dimitrova PA, Marchev AS, Krustanova SV, Simova SD, Alipieva KI, Georgiev MI: Biotechnologically-Produced Myconoside and Calceolarioside E Induce Nrf2 Expression in Neutrophils. Int J Mol Sci. 2021 Feb 10;22(4):1759. doi: 10.3390/ijms22041759. [PubMed:33578811 ]
Hennebelle T, Sahpaz S, Gressier B, Joseph H, Bailleul F: Antioxidant and neurosedative properties of polyphenols and iridoids from Lippia alba. Phytother Res. 2008 Feb;22(2):256-8. doi: 10.1002/ptr.2266. [PubMed:17705148 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0210702)

MOL for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0210702 ((2r,3r,4r,5r,6r)-4-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)