NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0160239)

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Record Information

Version

2.0

Created at

2022-09-02 18:08:53 UTC

Updated at

2022-09-02 18:08:53 UTC

NP-MRD ID

NP0160239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Description

2,4-Dihydroxyphenyl 6-O-benzoyl-beta-D-glucopyranoside 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. [(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate is found in Protea neriifolia. Based on a literature review very few articles have been published on 2,4-Dihydroxyphenyl 6-O-benzoyl-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220082D          

 28 30  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
  2 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
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.5038   -1.3163   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -0.1014   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.6510   -1.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.4469   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2532   -0.3221   -0.5940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0081   -0.3033   -1.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -0.6682   -0.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2228   -0.2887   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    0.5121    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    1.0852    1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    1.8879    2.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8768    2.1353    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8158    2.9303    2.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    1.5613    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097    0.7679   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.1956   -1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -2.1770   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8480   -2.7039    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605   -2.4980    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1829   -3.8404    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.6426   -0.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6003   -1.5361    0.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919    0.4520   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -0.3751   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137    0.1265   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    1.4651    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    2.3216    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    1.7740   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    0.0564   -2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.5057   -1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739    0.3656    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.2737    0.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    0.9017    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3383    2.3295    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5772    3.3587    3.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019    1.7342   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -0.3875   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.5694   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -2.3704    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -2.3966    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -4.0076   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -2.2273   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615   -2.3342    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785   -1.4201   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831   -0.4873   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710    1.8983    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    3.3757    0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    2.4088   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 21 22  1  0
 21  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  7 17  1  0
 17 18  1  0
 17 19  1  0
 28 23  1  0
 15  9  1  0
 20 41  1  0
 19 40  1  1
 21 42  1  6
 22 43  1  0
  5 31  1  1
  4 29  1  0
  4 30  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
  7 32  1  1
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  6
 18 39  1  0
M  END


  Mrv1652309022220082D          

 28 30  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  6  0  0  0
  2 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
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160239

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC=CC=C2)O[C@@H](OC2=CC=C(O)C=C2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O9/c20-11-6-7-13(12(21)8-11)27-19-17(24)16(23)15(22)14(28-19)9-26-18(25)10-4-2-1-3-5-10/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1

> <INCHI_KEY>
GSOBLLOKFLTRQA-OGJJZOIMSA-N

> <FORMULA>
C19H20O9

> <MOLECULAR_WEIGHT>
392.36

> <EXACT_MASS>
392.110732224

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60331166471955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.2897816063333338

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.893581900355006

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.545896810707767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491105015404726

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
93.9671

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17    7   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    5   22                                                  
CONECT   22   21                                                            
CONECT   23    2   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
2,4-Dihydroxyphenyl 6-O-benzoyl-b-D-glucopyranoside	Generator
2,4-Dihydroxyphenyl 6-O-benzoyl-β-D-glucopyranoside	Generator

Chemical Formula

C₁₉H₂₀O₉

Average Mass

392.3600 Da

Monoisotopic Mass

392.11073 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Traditional Name

[(2R,3S,4S,5R,6S)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC=CC=C2)O[C@@H](OC2=CC=C(O)C=C2O)[C@@H]1O

InChI Identifier

InChI=1S/C19H20O9/c20-11-6-7-13(12(21)8-11)27-19-17(24)16(23)15(22)14(28-19)9-26-18(25)10-4-2-1-3-5-10/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1

InChI Key

GSOBLLOKFLTRQA-OGJJZOIMSA-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
Protea neriifolia	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
O-glycosyl compound
Benzoate ester
4-alkoxyphenol
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Organic oxide
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	0.53	ALOGPS
logP	1.29	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.97 m³·mol⁻¹	ChemAxon
Polarizability	37.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

Chemspider ID

8914577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10739244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate (NP0160239)

MOL for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D MOL for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D SDF for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D-SDF for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

PDB for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D PDB for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

SMILES for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

INCHI for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

Structure for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)

3D Structure for NP0160239 ([(2r,3s,4s,5r,6s)-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate)