NP-MRD: Showing NP-Card for (-)-3,4-Dihydroxyphenethyl glucoside (NP0073305)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 18:35:03 UTC

Updated at

2022-04-28 18:35:03 UTC

NP-MRD ID

NP0073305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-3,4-Dihydroxyphenethyl glucoside

Description

2-(3,4-Dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside, also known as dopaol beta-D-glucoside or hydroxytyrosol glucoside, 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. 2-(3,4-Dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (-)-3,4-Dihydroxyphenethyl glucoside is found in Aconitum napellus, Aeschynanthus bracteatus , Cassytha filiformis, Chelone obliqua, Lepisorus contortus, Ligustrum vulgare, Marchantia polymorpha, Millingtonia hortensis, Olea europaea, Prunus grayana, Prunus sp. , Reboulia hemisphaerica, Ricciocarpos natans, Sargentodoxa cuneata, Syringa reticulata, Veronica thymoides and Zantedeschia aethiopica. (-)-3,4-Dihydroxyphenethyl glucoside was first documented in 2004 (PMID: 15706916). Based on a literature review a small amount of articles have been published on 2-(3,4-dihydroxyphenyl)-ethyl-O-beta-D-glucopyranoside (PMID: 20575386) (PMID: 34352331) (PMID: 24199567).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -5.3655   -0.7388    1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -1.2706    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077   -0.5995    0.6710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9931   -1.1167   -0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.1645   -0.8334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4127   -0.8492   -1.6418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -0.6089   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.9829   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -0.7167    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -1.6856   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -1.4694    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -0.2527    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131   -0.0406    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    0.7281    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.9793    1.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.4886    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3361    0.5971   -1.6323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7543    1.3573   -2.6425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.5122   -0.6950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3118    1.8252   -1.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1173    0.8908    0.6631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1165    1.4057    1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330   -0.7013    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -2.3315    0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -1.1557   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -0.8987    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.4879   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.4432   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941   -1.2551   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -2.0979    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -0.5098    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -2.6724   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8511   -2.2165   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.8234    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154    2.2219    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    1.2957    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777   -0.1517   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.8543   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    2.4466   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    2.6677   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    1.1484    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    1.3135    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 16  2  0
 16 14  1  0
 14 15  1  0
 14 12  2  0
 12 13  1  0
 12 11  1  0
 11 10  2  0
  5 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  3  1  0
 10  9  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  1
  5 27  1  1
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 16 36  1  0
 15 35  1  0
 13 34  1  0
 11 33  1  0
 10 32  1  0
 17 37  1  6
 18 38  1  0
 19 39  1  1
 20 40  1  0
 21 41  1  1
 22 42  1  0
M  END


  Mrv1652304282220352D          

 22 23  0  0  1  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073305

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
PQQITYGQJLPDFC-RKQHYHRCSA-N

> <FORMULA>
C14H20O8

> <MOLECULAR_WEIGHT>
316.306

> <EXACT_MASS>
316.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.267192584703395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.8834090353333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.128195234935804

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.446351031215197

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411880946

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
74.004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Value	Source
Dopaol beta-D-glucoside	ChEBI
Hydroxytyrosol glucoside	ChEBI
Dopaol b-D-glucoside	Generator
Dopaol β-D-glucoside	Generator
2-(3,4-Dihydroxyphenyl)-ethyl-O-b-D-glucopyranoside	Generator
2-(3,4-Dihydroxyphenyl)-ethyl-O-β-D-glucopyranoside	Generator

Chemical Formula

C₁₄H₂₀O₈

Average Mass

316.3060 Da

Monoisotopic Mass

316.11582 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1

InChI Key

PQQITYGQJLPDFC-RKQHYHRCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aconitum napellus	LOTUS Database	35616633
Aeschynanthus bracteatus	Plant	KNApSAcK
Cassytha filiformis	LOTUS Database	35616633
Chelone obliqua	LOTUS Database	35616633
Lepisorus contortus	LOTUS Database	35616633
Ligustrum vulgare	LOTUS Database	35616633
Marchantia polymorpha	LOTUS Database	35616633
Millingtonia hortensis	LOTUS Database	35616633
Olea europaea	LOTUS Database	35616633
Prunus grayana	LOTUS Database	35616633
Prunus sp.	Plant	KNApSAcK
Reboulia hemisphaerica	LOTUS Database	35616633
Ricciocarpos natans	LOTUS Database	35616633
Sargentodoxa cuneata	LOTUS Database	35616633
Syringa reticulata	LOTUS Database	35616633
Veronica thymoides	LOTUS Database	35616633
Zantedeschia aethiopica	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
Tyrosol derivative
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:65791 )
catechols (CHEBI:65791 )

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	-1.3	ALOGPS
logP	-0.88	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74 m³·mol⁻¹	ChemAxon
Polarizability	31.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

Chemspider ID

4475795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316821

PDB ID

Not Available

ChEBI ID

65791

Good Scents ID

Not Available

References

General References

Huang X, Yin Z, Ye W, Shen W: [Chemical constituents from fruits of Ligustrum lucidum]. Zhongguo Zhong Yao Za Zhi. 2010 Apr;35(7):861-4. doi: 10.4268/cjcmm20100712. [PubMed:20575386 ]
Maciag D, Dobrowolska E, Sharafan M, Ekiert H, Tomczyk M, Szopa A: Akebia quinata and Akebia trifoliata - a review of phytochemical composition, ethnopharmacological approaches and biological studies. J Ethnopharmacol. 2021 Nov 15;280:114486. doi: 10.1016/j.jep.2021.114486. Epub 2021 Aug 2. [PubMed:34352331 ]
Liu SK, Que S, Cheng W, Zhang QY, Liang H: [Chemical constituents from whole plants of Carduus acanthoides]. Zhongguo Zhong Yao Za Zhi. 2013 Jul;38(14):2334-7. [PubMed:24199567 ]
Wang H, Ye WC, Xiong F, Zhao SX: [Phenylethanoid glycosides from root of Picrorhiza scrophulariiflora]. Zhongguo Zhong Yao Za Zhi. 2004 Jun;29(6):531-4. [PubMed:15706916 ]

Showing NP-Card for (-)-3,4-Dihydroxyphenethyl glucoside (NP0073305)

MOL for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

3D MOL for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

3D SDF for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

3D-SDF for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

PDB for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

3D PDB for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

SMILES for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

INCHI for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

Structure for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)

3D Structure for NP0073305 ((-)-3,4-Dihydroxyphenethyl glucoside)