NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0292753)

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Record Information

Version

2.0

Created at

2022-09-10 00:26:16 UTC

Updated at

2022-09-10 00:26:16 UTC

NP-MRD ID

NP0292753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Isoprenylhydroquinone glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Phagnalon rupestre. (2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol was first documented in 2005 (PMID: 15631948). Based on a literature review a small amount of articles have been published on isoprenylhydroquinone glucoside (PMID: 21762940) (PMID: 17660848) (PMID: 17161592).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.0131   -0.3389    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.1815   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451   -2.5715   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -0.9083   -1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.2993   -2.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.4163   -1.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    2.5206   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    3.6361   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    4.7295   -0.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    3.6666    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    2.5790    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    1.4370   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    0.3599   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    0.1522    0.3165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9372    1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -1.5797    1.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1710   -3.0285    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -3.6712    1.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926   -1.0130    1.1824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3654   -0.7373    2.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.2309    0.3542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7988    0.4501   -0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.1312   -0.6072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3971    1.2035   -1.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -0.4631    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.7651    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823    0.7107    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -2.9644   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -3.1932   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -2.5139    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -1.7242   -2.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894    0.5971   -3.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0328   -2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    2.5036   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    5.5447   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    4.5415    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    2.6734    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    1.0388    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -1.6987    2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -3.6067    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -2.9872   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -4.6535    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -1.7753    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -0.6151    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    1.0835    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    1.4185   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.8473   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    0.8180   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  6  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  1
 16 39  1  1
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  6
 20 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
M  END


  Mrv1652309102202262D          

 24 25  0  0  1  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0292753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC(O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O7/c1-9(2)3-4-10-7-11(19)5-6-12(10)23-17-16(22)15(21)14(20)13(8-18)24-17/h3,5-7,13-22H,4,8H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1

> <INCHI_KEY>
TZABDPRGZVHMRW-NQNKBUKLSA-N

> <FORMULA>
C17H24O7

> <MOLECULAR_WEIGHT>
340.372

> <EXACT_MASS>
340.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8542258161312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.8266140786666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201502793180515

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.746025674930486

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923448680757

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
86.40700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₇

Average Mass

340.3720 Da

Monoisotopic Mass

340.15220 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC(O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C17H24O7/c1-9(2)3-4-10-7-11(19)5-6-12(10)23-17-16(22)15(21)14(20)13(8-18)24-17/h3,5-7,13-22H,4,8H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1

InChI Key

TZABDPRGZVHMRW-NQNKBUKLSA-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
Phagnalon rupestre	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
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	ChemAxon
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.41 m³·mol⁻¹	ChemAxon
Polarizability	34.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9253478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11078329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Marin M, Giner RM, Recio MC, Manez S: Phenylpropanoid and phenylisoprenoid metabolites from Asteraceae species as inhibitors of protein carbonylation. Phytochemistry. 2011 Oct;72(14-15):1821-5. doi: 10.1016/j.phytochem.2011.06.005. Epub 2011 Jul 15. [PubMed:21762940 ]
Olmos A, Giner RM, Recio MC, Rios JL, Cerda-Nicolas JM, Manez S: Effects of plant alkylphenols on cytokine production, tyrosine nitration and inflammatory damage in the efferent phase of contact hypersensitivity. Br J Pharmacol. 2007 Oct;152(3):366-73. doi: 10.1038/sj.bjp.0707402. Epub 2007 Jul 30. [PubMed:17660848 ]
Olmos A, Giner RM, Recio MC, Rios JL, Manez S: Modulation of protein tyrosine nitration and inflammatory mediators by isoprenylhydroquinone glucoside. Eur J Pharm Sci. 2007 Mar;30(3-4):220-8. doi: 10.1016/j.ejps.2006.11.002. Epub 2006 Nov 9. [PubMed:17161592 ]
Olmos A, Manez S, Giner RM, Recio Mdel C, Rios JL: Isoprenylhydroquinone glucoside: a new non-antioxidant inhibitor of peroxynitrite-mediated tyrosine nitration. Nitric Oxide. 2005 Feb;12(1):54-60. doi: 10.1016/j.niox.2004.11.005. Epub 2004 Dec 22. [PubMed:15631948 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0292753)

MOL for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0292753 ((2s,3r,4s,5s,6r)-2-[4-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)