NP-MRD: Showing NP-Card for [(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate (NP0248369)

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Record Information

Version

2.0

Created at

2022-09-07 10:36:58 UTC

Updated at

2022-09-07 10:36:58 UTC

NP-MRD ID

NP0248369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate

Description

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{3-[(1S)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. [(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate is found in Gentiana pyrenaica. Based on a literature review very few articles have been published on [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{3-[(1S)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072212362D          

 38 41  0  0  1  0            999 V2000
   -7.9508   -6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1438   -6.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -6.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -6.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -7.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -6.9307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8737   -7.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -5.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -5.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -5.6315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0049   -6.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -7.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467   -7.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6537   -7.6169    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 19 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1652309072212362D          

 38 41  0  0  1  0            999 V2000
   -7.9508   -6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1438   -6.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -6.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848   -6.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -7.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -6.9307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8737   -7.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -5.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -5.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -5.6315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0049   -6.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -7.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2947   -8.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8467   -7.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6537   -7.6169    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 19 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
  5 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  3 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@@H](O)C(=O)OC[C@@H]1O[C@H](OCCC[C@@H]2OC(=O)C3=CC=CC=C23)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O12/c1-34-18-11-13(8-9-16(18)27)20(28)25(33)36-12-19-21(29)22(30)23(31)26(38-19)35-10-4-7-17-14-5-2-3-6-15(14)24(32)37-17/h2-3,5-6,8-9,11,17,19-23,26-31H,4,7,10,12H2,1H3/t17-,19-,20+,21-,22+,23-,26-/m0/s1

> <INCHI_KEY>
BBUADAPAOUAEGC-CTBJMEFASA-N

> <FORMULA>
C26H30O12

> <MOLECULAR_WEIGHT>
534.514

> <EXACT_MASS>
534.173726406

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.386781254851556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{3-[(1S)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate

> <JCHEM_LOGP>
0.8031720856666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.841285516021465

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.895155656797947

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085865830843

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
128.17940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R)-([(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl hydroxy(4-hydroxy-3-methoxyphenyl)acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.841 -11.609   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.335 -11.289   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.305 -12.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.798 -12.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.768 -13.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.261 -12.937   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.231 -14.082   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.786 -11.473   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.816 -10.328   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.279 -11.153   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.803  -9.688   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.297  -9.368   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.821  -7.903   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.839  -6.118   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.222  -8.407   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.760 -10.192   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.730 -11.336   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.267 -10.512   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.742 -11.977   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.244 -14.722   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.750 -15.042   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.780 -13.898   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.287 -14.218   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   19                                                  
CONECT   29   14   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   12   34                                                  
CONECT   34   33                                                            
CONECT   35    5   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    3   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3R,4R,5S,6S)-3,4,5-Trihydroxy-6-{3-[(1S)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid	Generator

Chemical Formula

C₂₆H₃₀O₁₂

Average Mass

534.5140 Da

Monoisotopic Mass

534.17373 Da

IUPAC Name

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{3-[(1S)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate

Traditional Name

(R)-([(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-{3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl hydroxy(4-hydroxy-3-methoxyphenyl)acetate)

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@@H](O)C(=O)OC[C@@H]1O[C@H](OCCC[C@@H]2OC(=O)C3=CC=CC=C23)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H30O12/c1-34-18-11-13(8-9-16(18)27)20(28)25(33)36-12-19-21(29)22(30)23(31)26(38-19)35-10-4-7-17-14-5-2-3-6-15(14)24(32)37-17/h2-3,5-6,8-9,11,17,19-23,26-31H,4,7,10,12H2,1H3/t17-,19-,20+,21-,22+,23-,26-/m0/s1

InChI Key

BBUADAPAOUAEGC-CTBJMEFASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gentiana pyrenaica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Isobenzofuranone
Benzofuranone
Methoxyphenol
Phthalide
Isocoumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Dicarboxylic acid or derivatives
Oxane
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Ether
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Aromatic alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.8	ChemAxon
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	128.18 m³·mol⁻¹	ChemAxon
Polarizability	53.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

162985038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate (NP0248369)

MOL for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

3D MOL for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

3D SDF for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

3D-SDF for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

PDB for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

3D PDB for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

SMILES for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

INCHI for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

Structure for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)

3D Structure for NP0248369 ([(2s,3r,4r,5s,6s)-3,4,5-trihydroxy-6-{3-[(1s)-3-oxo-1h-2-benzofuran-1-yl]propoxy}oxan-2-yl]methyl (2r)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate)