NP-MRD: Showing NP-Card for 2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol (NP0160078)

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Record Information

Version

2.0

Created at

2022-09-02 17:57:25 UTC

Updated at

2022-09-02 17:57:25 UTC

NP-MRD ID

NP0160078

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Description

Phenylethyl primeveroside, also known as paxgp, 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. Phenylethyl primeveroside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Phenylethyl primeveroside has been detected, but not quantified in, herbs and spices and tea. 2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol is found in Alangium chinense, Alangium platanifolium, Camellia sinensis, Chrysanthemum zawadskii, Helichrysum arenarium, Jasminum sambac, Panax ginseng, Rhodiola crenulata, Rhodiola rosea, Rhodiola sacra, Salacia chinensis and Stachys byzantina. This could make phenylethyl primeveroside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061312322D          

 29 31  0  0  0  0            999 V2000
    2.8579    3.3000    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  7  1  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 18  1  0  0  0  0
 28  9  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -0.7462   -3.8135   -1.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -3.3650   -0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1033   -1.8838   -0.0740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7096   -1.5458    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.2606    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.1232    0.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3287    0.4983    1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267    0.5263    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937    1.7057   -0.7358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1185    2.6412   -0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807    2.3803   -0.3989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9936    3.1164    0.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.3724   -0.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0960    0.9818   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644   -1.0891   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2008   -1.4932   -0.2681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8244   -0.9742    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.1268    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    1.1058   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    1.8757   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.8124    0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3946    3.4967    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    3.2887   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    2.3515   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    1.6689   -1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -2.9632   -0.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7407   -3.3030    0.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -3.6275    0.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7002   -4.9903    0.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -4.8003   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -3.8405    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -1.7081   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -2.3032    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -1.6769    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677   -0.6637   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1896   -0.3972   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355    0.5228    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.3820   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232    3.5402   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    3.0644   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850    2.7907    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    1.8745    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    1.7415   -2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -1.0573   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.6151    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    0.2104    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    1.7895    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    0.9186   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    3.0235    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    4.2456    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    3.8379   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    2.1682   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.9194   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -3.3361   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -3.7334    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -3.1110    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -5.2960    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  2  1  0
  2  1  1  0
  6 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
  2  3  1  0
 25 20  1  0
 10 39  1  0
  9 38  1  6
  8 36  1  0
  8 37  1  0
  6 35  1  6
  4 33  1  0
  4 34  1  0
  3 32  1  6
 16 44  1  6
 18 45  1  0
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 19 47  1  0
 19 48  1  0
 21 49  1  0
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 23 51  1  0
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 29 57  1  0
  2 31  1  1
  1 30  1  0
 13 42  1  1
 14 43  1  0
 11 40  1  6
 12 41  1  0
M  END


  Mrv0541 05061312322D          

 29 31  0  0  0  0            999 V2000
    2.8579    3.3000    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
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26  7  1  0  0  0  0
 26 19  1  0  0  0  0
 27  8  1  0  0  0  0
 27 18  1  0  0  0  0
 28  9  1  0  0  0  0
 28 18  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2

> <INCHI_KEY>
ZRGXCWYRIBRSQA-UHFFFAOYSA-N

> <FORMULA>
C19H28O10

> <MOLECULAR_WEIGHT>
416.4196

> <EXACT_MASS>
416.168247116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14966629502926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.4167790956666668

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462141814662697

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928299545286777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
96.493

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   6.160   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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  24.640   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  23.100   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  20.790   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  18.480   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   26                                                       
CONECT    8   11   27                                                       
CONECT    9   12   28                                                       
CONECT   10    4    5    6                                                  
CONECT   11    8   13   20                                                  
CONECT   12    9   14   29                                                  
CONECT   13   11   16   21                                                  
CONECT   14   12   15   22                                                  
CONECT   15   14   17   23                                                  
CONECT   16   13   18   24                                                  
CONECT   17   15   19   25                                                  
CONECT   18   16   27   28                                                  
CONECT   19   17   26   29                                                  
CONECT   20   11                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26    7   19                                                       
CONECT   27    8   18                                                       
CONECT   28    9   18                                                       
CONECT   29   12   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
2-Phenylethyl beta-primeveroside	HMDB
Paxgp	HMDB
Phenethyl alcohol xylopyranosyl-(1-6)-glucopyranoside	HMDB

Chemical Formula

C₁₉H₂₈O₁₀

Average Mass

416.4196 Da

Monoisotopic Mass

416.16825 Da

IUPAC Name

2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2

InChI Key

ZRGXCWYRIBRSQA-UHFFFAOYSA-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
Alangium chinense	LOTUS Database	35616633
Alangium platanifolium	LOTUS Database	35616633
Camellia sinensis	LOTUS Database	35616633
Chrysanthemum zawadskii	LOTUS Database	35616633
Helichrysum arenarium	LOTUS Database	35616633
Jasminum sambac	LOTUS Database	35616633
Panax ginseng	LOTUS Database	35616633
Rhodiola crenulata	LOTUS Database	35616633
Rhodiola rosea	LOTUS Database	35616633
Rhodiola sacra	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633
Stachys byzantina	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

O-glycosyl compound
Disaccharide
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
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	-1.1	ALOGPS
logP	-1.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.49 m³·mol⁻¹	ChemAxon
Polarizability	42.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0041274

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021186

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

14704521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol (NP0160078)

MOL for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D MOL for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D SDF for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D-SDF for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

PDB for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D PDB for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

SMILES for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

INCHI for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

Structure for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D Structure for NP0160078 (2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)