NP-MRD: Showing NP-Card for {6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate (NP0254384)

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Record Information

Version

2.0

Created at

2022-09-07 18:32:09 UTC

Updated at

2022-09-07 18:32:09 UTC

NP-MRD ID

NP0254384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate

Description

{6-[(2,5-Dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate 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. {6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate is found in Hypoxis obtusa. {6-[(2,5-Dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518072D          

 34 36  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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   -7.8375    0.0000 C   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
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   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
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  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
   -5.7158   -1.6500    0.0000 C   0  0  0  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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  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
  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  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END

     RDKit          3D

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   -3.6294    0.7482    2.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5503    3.7077   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    2.2025    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    1.0545   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761    1.2667   -1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -0.2581    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284   -1.3707   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -1.3195   -0.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1814   -2.3540   -1.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -2.7528   -0.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2378   -3.4349   -1.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -3.1933   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -1.8595   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923   -0.8838   -2.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.3781   -2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    1.3377   -3.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    0.6342   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.3268   -2.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145   -1.5701   -1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873   -2.5616   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -3.6350    0.7093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0426   -4.5050    0.2773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505   -2.6674    1.6790 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0281   -1.3132    1.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0073   -0.3559    1.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2542    3.0905    3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    5.3056    2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    6.6816    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    4.7294   -2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    3.0664   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    3.3330   -2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.2392   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -2.3123    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.3742   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -1.9255   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -3.4478   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -3.9056   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -1.0011   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.3626   -3.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    1.6197   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511   -0.1528   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  3  1  0
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 27 21  1  0
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  4 38  1  0
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 29 55  1  1
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 31 57  1  1
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 33 59  1  1
 34 60  1  0
M  END


  Mrv1533004231518072D          

 34 36  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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   -7.8375    0.0000 C   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
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(O)C(OC)=C1C(=O)OCC1OC(OCC2=CC(O)=CC=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O12/c1-30-14-6-5-13(25)20(31-2)16(14)21(29)32-9-15-17(26)18(27)19(28)22(34-15)33-8-10-7-11(23)3-4-12(10)24/h3-7,15,17-19,22-28H,8-9H2,1-2H3

> <INCHI_KEY>
AUOJHTOJMYHMLV-UHFFFAOYSA-N

> <FORMULA>
C22H26O12

> <MOLECULAR_WEIGHT>
482.438

> <EXACT_MASS>
482.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.05089926263476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7043217553333334

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.240514377263619

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.315556649875406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092701423527

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
113.9783

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   16   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
{6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoic acid	Generator

Chemical Formula

C₂₂H₂₆O₁₂

Average Mass

482.4380 Da

Monoisotopic Mass

482.14243 Da

IUPAC Name

{6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate

Traditional Name

{6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(O)C(OC)=C1C(=O)OCC1OC(OCC2=CC(O)=CC=C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H26O12/c1-30-14-6-5-13(25)20(31-2)16(14)21(29)32-9-15-17(26)18(27)19(28)22(34-15)33-8-10-7-11(23)3-4-12(10)24/h3-7,15,17-19,22-28H,8-9H2,1-2H3

InChI Key

AUOJHTOJMYHMLV-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
Hypoxis obtusa	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
M-hydroxybenzoic acid ester
O-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
4-alkoxyphenol
Benzoic acid or derivatives
Methoxybenzene
Anisole
Hydroquinone
Benzoyl
Phenol ether
Phenoxy compound
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
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	0.66	ALOGPS
logP	0.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.32	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.98 m³·mol⁻¹	ChemAxon
Polarizability	47.05 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate (NP0254384)

MOL for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

3D MOL for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

3D SDF for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

3D-SDF for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

PDB for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

3D PDB for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

SMILES for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

INCHI for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

Structure for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)

3D Structure for NP0254384 ({6-[(2,5-dihydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-hydroxy-2,6-dimethoxybenzoate)