NP-MRD: Showing NP-Card for 2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0226089)

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Record Information

Version

2.0

Created at

2022-09-06 05:01:04 UTC

Updated at

2022-09-06 05:01:04 UTC

NP-MRD ID

NP0226089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-(4-{3-Hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is found in Saussurea medusa. 2-(4-{3-Hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161505462D          

 38 41  0  0  0  0            999 V2000
    7.1284   -6.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -5.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737   -4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -0.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    0.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -3.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101   -1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -4.9747    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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 11 30  1  0  0  0  0
 10 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  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


  Mrv1533004161505462D          

 38 41  0  0  0  0            999 V2000
    7.1284   -6.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -5.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737   -4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -0.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -0.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    0.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -3.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101   -1.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715   -4.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846   -4.9747    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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 11 30  1  0  0  0  0
 10 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  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>
NP0226089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2(O)CO)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O12/c1-34-18-8-13(3-5-16(18)29)7-15-11-36-24(26(15,33)12-28)14-4-6-17(19(9-14)35-2)37-25-23(32)22(31)21(30)20(10-27)38-25/h3-6,8-9,15,20-25,27-33H,7,10-12H2,1-2H3

> <INCHI_KEY>
YNILFPFIHDDVTO-UHFFFAOYSA-N

> <FORMULA>
C26H34O12

> <MOLECULAR_WEIGHT>
538.546

> <EXACT_MASS>
538.205026535

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.677964958270934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.7322888933333338

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.082768186114203

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.246270540005918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
130.48110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      13.306 -11.268   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.162 -10.238   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.482  -8.732   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.338  -7.701   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.658  -6.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.513  -5.164   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.049  -5.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.573  -7.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.033  -7.105   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.557  -5.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.092  -5.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.772  -3.658   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.308  -3.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.163  -4.213   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.698  -3.737   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.378  -2.230   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.086  -1.754   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.406  -0.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.871   0.228   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.016  -0.803   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.262   0.782   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.582   2.289   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.203   0.307   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.347   1.337   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.523  -1.200   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.987  -1.676   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.483  -5.719   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.339  -6.749   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.659  -8.256   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.948  -6.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.803  -4.735   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.047  -3.393   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.559  -3.393   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.099  -3.377   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.122  -5.719   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.267  -6.749   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.947  -8.256   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.091  -9.286   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                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   11                                                       
CONECT   31   10    7   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   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

Not Available

Chemical Formula

C₂₆H₃₄O₁₂

Average Mass

538.5460 Da

Monoisotopic Mass

538.20503 Da

IUPAC Name

2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2(O)CO)=CC=C1O

InChI Identifier

InChI=1S/C26H34O12/c1-34-18-8-13(3-5-16(18)29)7-15-11-36-24(26(15,33)12-28)14-4-6-17(19(9-14)35-2)37-25-23(32)22(31)21(30)20(10-27)38-25/h3-6,8-9,15,20-25,27-33H,7,10-12H2,1-2H3

InChI Key

YNILFPFIHDDVTO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Saussurea medusa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Tetrahydrofuran lignan
7,9p-epoxylignan
Furanoid lignan
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Oxane
Benzenoid
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	0.42	ALOGPS
logP	-0.73	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	130.48 m³·mol⁻¹	ChemAxon
Polarizability	54.68 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

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 2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0226089)

MOL for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0226089 (2-(4-{3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)