Np mrd loader

Showing NP-Card for trans-delta-Viniferin 3'''-glucoside (NP0335916)

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Record Information
Version2.0
Created at2024-09-11 03:51:00 UTC
Updated at2024-09-11 03:51:00 UTC
NP-MRD IDNP0335916
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrans-delta-Viniferin 3'''-glucoside
DescriptionTrans-delta-Viniferin 3'''-glucoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on trans-delta-Viniferin 3'''-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335916 (trans-delta-Viniferin 3'''-glucoside)


  Mrv2104 05262306232D          

 45 50  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8513   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
 17  1  1  0  0  0  0
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 44 27  1  0  0  0  0
 44 33  1  0  0  0  0
 45 28  1  0  0  0  0
 45 34  1  0  0  0  0
M  END
Download

3D MOL for NP0335916 (trans-delta-Viniferin 3'''-glucoside)

Download
3D SDF for NP0335916 (trans-delta-Viniferin 3'''-glucoside)

  Mrv2104 05262306232D          

 45 50  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
 17  1  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18  2  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  4  2  0  0  0  0
 19  5  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  2  0  0  0  0
 23 12  1  0  0  0  0
 23 14  2  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 10  2  0  0  0  0
 25 15  1  0  0  0  0
 26 11  1  0  0  0  0
 27  8  1  0  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 19  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 16  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 25  1  0  0  0  0
 43 34  1  0  0  0  0
 44 27  1  0  0  0  0
 44 33  1  0  0  0  0
 45 28  1  0  0  0  0
 45 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(\C=C\C3=CC4=C(OC(C4C4=CC(O)=CC(O)=C4)C4=CC=C(O)C=C4)C=C3)=CC(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-10-18(9-22(37)15-25)2-1-17-3-8-27-26(11-17)29(20-12-23(38)14-24(39)13-20)33(44-27)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+

> <INCHI_KEY>
FICNVOULKMUCLH-OWOJBTEDNA-N

> <FORMULA>
C34H32O11

> <MOLECULAR_WEIGHT>
616.619

> <EXACT_MASS>
616.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
63.94363634390659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(1E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
3.692426376666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.165016365362222

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607783724279185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
162.18390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[(1E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335916 (trans-delta-Viniferin 3'''-glucoside)
Download
PDB for NP0335916 (trans-delta-Viniferin 3'''-glucoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.340  -2.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.895  -4.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.789  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.123 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.864  -3.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.123 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.456  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.456  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.123  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.789  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.456 -12.320   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.123  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.431  -5.694   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.642  -4.045   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.790 -10.010   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.790  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.123  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.455  -6.930   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.789  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1   18                                                       
CONECT    3    8   17                                                       
CONECT    4    6   19                                                       
CONECT    5    7   19                                                       
CONECT    6    4   21                                                       
CONECT    7    5   21                                                       
CONECT    8    3   27                                                       
CONECT    9   18   22                                                       
CONECT   10   18   25                                                       
CONECT   11   17   26                                                       
CONECT   12   20   23                                                       
CONECT   13   20   24                                                       
CONECT   14   23   24                                                       
CONECT   15   22   25                                                       
CONECT   16   28   35                                                       
CONECT   17    1    3   11                                                  
CONECT   18    2    9   10                                                  
CONECT   19    4    5   33                                                  
CONECT   20   12   13   29                                                  
CONECT   21    6    7   36                                                  
CONECT   22    9   15   37                                                  
CONECT   23   12   14   38                                                  
CONECT   24   13   14   39                                                  
CONECT   25   10   15   43                                                  
CONECT   26   11   27   29                                                  
CONECT   27    8   26   44                                                  
CONECT   28   16   30   45                                                  
CONECT   29   20   26   33                                                  
CONECT   30   28   31   40                                                  
CONECT   31   30   32   41                                                  
CONECT   32   31   34   42                                                  
CONECT   33   19   29   44                                                  
CONECT   34   32   43   45                                                  
CONECT   35   16                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   25   34                                                       
CONECT   44   27   33                                                       
CONECT   45   28   34                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

Download
3D PDB for NP0335916 (trans-delta-Viniferin 3'''-glucoside)
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SMILES for NP0335916 (trans-delta-Viniferin 3'''-glucoside)
OCC1OC(OC2=CC(\C=C\C3=CC4=C(OC(C4C4=CC(O)=CC(O)=C4)C4=CC=C(O)C=C4)C=C3)=CC(O)=C2)C(O)C(O)C1O
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INCHI for NP0335916 (trans-delta-Viniferin 3'''-glucoside)
InChI=1/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-10-18(9-22(37)15-25)2-1-17-3-8-27-26(11-17)29(20-12-23(38)14-24(39)13-20)33(44-27)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+
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View in JSmol
Synonyms
ValueSource
trans-Δ-viniferin 3'''-glucosideGenerator
Chemical FormulaC34H32O11
Average Mass616.6190 Da
Monoisotopic Mass616.19446 Da
IUPAC Name2-{3-[(1E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{3-[(1E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=CC(\C=C\C3=CC4=C(OC(C4C4=CC(O)=CC(O)=C4)C4=CC=C(O)C=C4)C=C3)=CC(O)=C2)C(O)C(O)C1O
InChI Identifier
InChI=1/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-10-18(9-22(37)15-25)2-1-17-3-8-27-26(11-17)29(20-12-23(38)14-24(39)13-20)33(44-27)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+
InChI KeyFICNVOULKMUCLH-OWOJBTEDNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
Class2-arylbenzofuran flavonoids  
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids  
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
    • 

  • Lignan glycoside
    • 

  • Stilbene glycoside
    • 

  • Linear 1,7-diphenylheptane skeleton
    • 

  • Neolignan skeleton
    • 

  • 1-phenylcoumaran
    • 

  • Phenolic glycoside
    • 

  • Stilbene
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Coumaran
    • 

  • Benzofuran
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • Resorcinol
    • 

  • Styrene
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.69ChemAxon
pKa (Strongest Acidic)8.61ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area189.53 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity162.18 m³·mol⁻¹ChemAxon
Polarizability63.94 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available