NP-MRD: Showing NP-Card for 7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside] (NP0336281)

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Record Information

Version

2.0

Created at

2024-09-11 05:31:50 UTC

Updated at

2024-09-11 05:31:50 UTC

NP-MRD ID

NP0336281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside]

Description

7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside] belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on 7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308042D          

 44 48  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    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
    7.1447    0.8250    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
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  2  0  0  0  0
 24 14  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31 18  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37  1  1  0  0  0  0
 37 12  1  0  0  0  0
 38  2  1  0  0  0  0
 38 13  1  0  0  0  0
 39  3  1  0  0  0  0
 39 14  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 43 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
M  END


  Mrv2104 05262308042D          

 44 48  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    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
    7.1447    0.8250    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
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  2  0  0  0  0
 24 14  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31 18  2  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37  1  1  0  0  0  0
 37 12  1  0  0  0  0
 38  2  1  0  0  0  0
 38 13  1  0  0  0  0
 39  3  1  0  0  0  0
 39 14  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 41 15  1  0  0  0  0
 41 27  1  0  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 43 24  1  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)=CC2=C1OC1=C(OC)C=CC(OC)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1/C28H34O16/c1-37-12-4-5-13(38-2)25-17(12)18(31)11-6-10(7-14(39-3)24(11)43-25)40-28-26(22(35)20(33)16(9-30)42-28)44-27-23(36)21(34)19(32)15(8-29)41-27/h4-7,15-16,19-23,26-30,32-36H,8-9H2,1-3H3

> <INCHI_KEY>
MVCRPAXAMRBATF-UHFFFAOYNA-N

> <FORMULA>
C28H34O16

> <MOLECULAR_WEIGHT>
626.564

> <EXACT_MASS>
626.184685015

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.526108348985225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,4,5-trimethoxy-9H-xanthen-9-one

> <JCHEM_LOGP>
-1.8558426373333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.700390240742182

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089748572437266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576692617

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999992

> <JCHEM_REFRACTIVITY>
142.7445

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,4,5-trimethoxyxanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.671   6.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.671   3.850   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2   38                                                            
CONECT    3   39                                                            
CONECT    4    5   12                                                       
CONECT    5    4   13                                                       
CONECT    6   10   11                                                       
CONECT    7   10   14                                                       
CONECT    8   15   29                                                       
CONECT    9   16   30                                                       
CONECT   10    6    7   40                                                  
CONECT   11    6   18   24                                                  
CONECT   12    4   17   37                                                  
CONECT   13    5   25   38                                                  
CONECT   14    7   24   39                                                  
CONECT   15    8   19   41                                                  
CONECT   16    9   20   42                                                  
CONECT   17   12   18   25                                                  
CONECT   18   11   17   31                                                  
CONECT   19   15   21   32                                                  
CONECT   20   16   22   33                                                  
CONECT   21   19   23   34                                                  
CONECT   22   20   26   35                                                  
CONECT   23   21   27   36                                                  
CONECT   24   11   14   43                                                  
CONECT   25   13   17   43                                                  
CONECT   26   22   28   44                                                  
CONECT   27   23   41   44                                                  
CONECT   28   26   40   42                                                  
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   18                                                            
CONECT   32   19                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37    1   12                                                       
CONECT   38    2   13                                                       
CONECT   39    3   14                                                       
CONECT   40   10   28                                                       
CONECT   41   15   27                                                       
CONECT   42   16   28                                                       
CONECT   43   24   25                                                       
CONECT   44   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₁₆

Average Mass

626.5640 Da

Monoisotopic Mass

626.18469 Da

IUPAC Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,4,5-trimethoxy-9H-xanthen-9-one

Traditional Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,4,5-trimethoxyxanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)=CC2=C1OC1=C(OC)C=CC(OC)=C1C2=O

InChI Identifier

InChI=1/C28H34O16/c1-37-12-4-5-13(38-2)25-17(12)18(31)11-6-10(7-14(39-3)24(11)43-25)40-28-26(22(35)20(33)16(9-30)42-28)44-27-23(36)21(34)19(32)15(8-29)41-27/h4-7,15-16,19-23,26-30,32-36H,8-9H2,1-3H3

InChI Key

MVCRPAXAMRBATF-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Oxacycle
Ether
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
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	-1.9	ChemAxon
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.74 m³·mol⁻¹	ChemAxon
Polarizability	61.53 Å³	ChemAxon
Number of Rings	5	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

Not Available

Showing NP-Card for 7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside] (NP0336281)

MOL for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

3D MOL for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

3D SDF for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

3D-SDF for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

PDB for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

3D PDB for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

SMILES for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

INCHI for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

Structure for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])

3D Structure for NP0336281 (7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside])