NP-MRD: Showing NP-Card for 4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one (NP0222617)

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Record Information

Version

2.0

Created at

2022-09-06 00:30:04 UTC

Updated at

2022-09-06 00:30:04 UTC

NP-MRD ID

NP0222617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

Description

Cornoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one is found in Abeliophyllum distichum, Digitalis lanata, Eurya japonica, Forsythia europaea, Forsythia koreana, Forsythia suspensa, Phyla nodiflora, Millingtonia hortensis, Olea europaea, Parahancornia fasciculata and Polypremum procumbens. 4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one was first documented in 2015 (PMID: 26035103). Based on a literature review a small amount of articles have been published on Cornoside (PMID: 34577555) (PMID: 34065844) (PMID: 30735707) (PMID: 28887216).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.2681   -1.6317   -1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.6934   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864   -0.6909    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    0.2982    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    1.4240    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    2.6018    0.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.5094    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.2726   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    0.4165    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -0.6795   -0.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9002   -0.2200   -1.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -0.0188   -0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3842    1.3362   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    2.3785   -0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -1.1227    0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6953   -1.8346   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.0794    0.6666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3460   -2.7040    1.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146   -1.3219    1.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6874   -2.1621    1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    1.3924   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    0.4155   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -1.5246    0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.2624    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    3.3643    0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    2.4362    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    1.5556    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.0982   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.5902    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.4246   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.0887   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    1.4324    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    1.4762    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    3.1755   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.6576    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459   -1.9584   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -2.8639   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -2.1383    2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -0.5886    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140   -1.7125    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.2255   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2082    0.4576   -2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  2 22  1  0
 22 21  2  0
 10 19  1  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 12  1  0
 21  5  1  0
 14 34  1  0
 13 32  1  0
 13 33  1  0
 12 31  1  6
 10 30  1  6
  8 28  1  0
  8 29  1  0
  7 26  1  0
  7 27  1  0
  6 25  1  0
  4 24  1  0
  3 23  1  0
 22 42  1  0
 21 41  1  0
 19 39  1  1
 20 40  1  0
 17 37  1  6
 18 38  1  0
 15 35  1  1
 16 36  1  0
M  END


  Mrv1652309062202302D          

 22 23  0  0  1  0            999 V2000
    2.9559   -4.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -0.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -0.9418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1717   -0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842   -0.4531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5145    0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    0.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663   -1.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0788   -1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360   -1.8603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0182   -2.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -1.7170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3933   -2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -3.1567    0.0000 C   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  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222617

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
VTVARPTUBCBNJX-UJPOAAIJSA-N

> <FORMULA>
C14H20O8

> <MOLECULAR_WEIGHT>
316.306

> <EXACT_MASS>
316.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.27383618942421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

> <JCHEM_LOGP>
-2.068271568

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.124585589922198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20144012081371

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410603933

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
75.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       5.518  -8.203   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.518  -6.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.184  -5.893   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.184  -4.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.518  -3.583   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.528  -2.403   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.508  -2.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.024  -2.670   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.014  -1.491   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.531  -1.758   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.521  -0.578   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.037  -0.846   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.027   0.334   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.500   1.781   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.564  -2.293   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.080  -2.560   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.574  -3.473   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.101  -4.920   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.057  -3.205   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.067  -4.385   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.851  -4.353   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.851  -5.893   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   21                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22                                                       
CONECT   22   21    2                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀O₈

Average Mass

316.3060 Da

Monoisotopic Mass

316.11582 Da

IUPAC Name

4-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

Traditional Name

4-hydroxy-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m1/s1

InChI Key

VTVARPTUBCBNJX-UJPOAAIJSA-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
Abeliophyllum distichum	LOTUS Database	35616633
Digitalis lanata	LOTUS Database	35616633
Eurya japonica	LOTUS Database	35616633
Forsythia europaea	LOTUS Database	35616633
Forsythia koreana	LOTUS Database	35616633
Forsythia suspensa	LOTUS Database	35616633
Lippia nodiflora	LOTUS Database	35616633
Millingtonia hortensis	LOTUS Database	35616633
Olea europaea	LOTUS Database	35616633
Parahancornia fasciculata	LOTUS Database	35616633
Polypremum procumbens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Secondary alcohol
Ketone
Cyclic ketone
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	-2.1	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	75.26 m³·mol⁻¹	ChemAxon
Polarizability	30.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00035271

Chemspider ID

9983904

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11809239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tomazi R, Figueira AC, Ferreira AM, Ferreira DQ, de Souza GC, de Souza Pinheiro WB, Pinheiro Neto JR, da Silva GA, de Lima HB, da Silva Hage-Melim LI, Pereira ACM, Carvalho JCT, da Silva de Almeida SSM: Hypoglycemic Activity of Aqueous Extract of Latex from Hancornia speciosa Gomes: A Study in Zebrafish and In Silico. Pharmaceuticals (Basel). 2021 Aug 26;14(9):856. doi: 10.3390/ph14090856. [PubMed:34577555 ]
Quilez Del Moral JF, Perez A, Navarro MJS, Galisteo A, Gonzalez-Coloma A, Andres MF, Barrero AF: Selective Extraction of Bioactive Phenylethanoids from Digitalis obscura. Plants (Basel). 2021 May 12;10(5):959. doi: 10.3390/plants10050959. [PubMed:34065844 ]
Kutluay VM, Makino T, Inoue M, Saracoglu I: New knowledge about old drugs; a cardenolide type glycoside with cytotoxic effect and unusual secondary metabolites from Digitalis grandiflora Miller. Fitoterapia. 2019 Apr;134:73-80. doi: 10.1016/j.fitote.2019.02.001. Epub 2019 Feb 6. [PubMed:30735707 ]
Wang Z, Xia Q, Liu X, Liu W, Huang W, Mei X, Luo J, Shan M, Lin R, Zou D, Ma Z: Phytochemistry, pharmacology, quality control and future research of Forsythia suspensa (Thunb.) Vahl: A review. J Ethnopharmacol. 2018 Jan 10;210:318-339. doi: 10.1016/j.jep.2017.08.040. Epub 2017 Sep 5. [PubMed:28887216 ]
Jia J, Zhang F, Li Z, Qin X, Zhang L: Comparison of Fruits of Forsythia suspensa at Two Different Maturation Stages by NMR-Based Metabolomics. Molecules. 2015 May 29;20(6):10065-81. doi: 10.3390/molecules200610065. [PubMed:26035103 ]
LOTUS database [Link]

Showing NP-Card for 4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one (NP0222617)

MOL for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

3D MOL for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

3D SDF for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

3D-SDF for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

PDB for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

3D PDB for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

SMILES for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

INCHI for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

Structure for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)

3D Structure for NP0222617 (4-hydroxy-4-(2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one)