NP-MRD: Showing NP-Card for 7-O-Methylmangiferin (NP0078259)

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Record Information

Version

2.0

Created at

2022-04-28 23:21:28 UTC

Updated at

2022-04-28 23:21:29 UTC

NP-MRD ID

NP0078259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-Methylmangiferin

Description

7-O-Methylmangiferin 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. 7-O-Methylmangiferin is found in Iris germanica, Iris nigricans, Polygala sibirica and Polygala tenuifolia . 7-O-Methylmangiferin was first documented in 2005 (PMID: 15974611). Based on a literature review a small amount of articles have been published on 7-O-Methylmangiferin (PMID: 29997352) (PMID: 21552369) (PMID: 18550076).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201212D          

 31 34  0  0  1  0            999 V2000
    2.8579   -0.0000    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
    2.1434    1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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    1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13  9  1  6  0  0  0
 13 14  1  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
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 15 22  1  6  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
  2 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  1 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.1115    0.8545   -4.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -0.0584   -3.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -0.3959   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.1065   -2.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -0.2330   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    0.2671   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    1.0019   -1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.1125    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    0.3175    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    1.1395   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302   -0.1301    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    0.1180    1.8219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4864   -0.1822    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.4025    0.4742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2932   -1.0017   -0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370   -1.2697   -0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475    0.8638    0.7321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5691    0.6239    1.7658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    1.9552    1.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2229    2.5819    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    1.3850    2.0792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6261    1.1250    3.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.9529    2.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -1.3452    3.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -1.3910    2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.9503    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -1.3911    0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.0478   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -1.5444   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377   -1.2051   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0263   -1.7009   -1.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.1424   -5.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    0.4858   -5.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    1.8169   -4.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    0.7736   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    1.5923   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -0.7309    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -1.1354    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -1.8867   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.2126   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8979   -2.2183   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741    1.0879   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    1.4946    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    2.7858    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4657    3.1970    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    2.1893    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.1943    3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -1.0721    3.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -2.0391    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -2.1859    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4396   -2.3036   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 30  2  0
 30 31  1  0
 30 29  1  0
 29 28  2  0
 28 27  1  0
 27 26  1  0
 26 25  2  0
 25 23  1  0
 23 24  1  0
 23 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  5 28  1  0
  8 26  1  0
 21 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 31 51  1  0
 29 50  1  0
 25 49  1  0
 24 48  1  0
 12 37  1  1
 14 38  1  1
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  6
 18 43  1  0
 19 44  1  1
 20 45  1  0
 21 46  1  1
 22 47  1  0
 10 36  1  0
  4 35  1  0
M  END


  Mrv1652304292201212D          

 31 34  0  0  1  0            999 V2000
    2.8579   -0.0000    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
    2.1434    1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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    1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13  9  1  6  0  0  0
 13 14  1  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
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 17 20  1  6  0  0  0
 16 21  1  1  0  0  0
 15 22  1  6  0  0  0
 22 23  1  0  0  0  0
  8 24  1  0  0  0  0
  2 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  1 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2OC3=CC(O)=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O11/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)13(17(26)14(11)15(6)24)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1

> <INCHI_KEY>
INBSFHNHCNZEOY-PQSJUMPYSA-N

> <FORMULA>
C20H20O11

> <MOLECULAR_WEIGHT>
436.369

> <EXACT_MASS>
436.100561464

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.446864501042725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.21604791533333287

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9120709694384175

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0473219272063865

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943851

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
102.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   24                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    4                                                       
CONECT   12   10                                                            
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
CONECT   24    8                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27    1                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₁₁

Average Mass

436.3690 Da

Monoisotopic Mass

436.10056 Da

IUPAC Name

1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one

Traditional Name

1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2OC3=CC(O)=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(O)=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C20H20O11/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)13(17(26)14(11)15(6)24)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1

InChI Key

INBSFHNHCNZEOY-PQSJUMPYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Iris germanica	LOTUS Database	35616633
Iris nigricans	LOTUS Database	35616633
Polygala sibirica	LOTUS Database	35616633
Polygala tenuifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Xanthone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
Chromone
C-glycosyl compound
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Oxane
Benzenoid
Pyran
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Dialkyl ether
Ether
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	0.04	ALOGPS
logP	-0.22	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.34 m³·mol⁻¹	ChemAxon
Polarizability	42.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042175

Chemspider ID

57257146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101916326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li X, Chen B, Zhao X, Chen D: 2-Phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl 3-oxide Radical (PTIO*) Trapping Activity and Mechanisms of 16 Phenolic Xanthones. Molecules. 2018 Jul 11;23(7). pii: molecules23071692. doi: 10.3390/molecules23071692. [PubMed:29997352 ]
Jiang Y, Zhang W, Tu P, Xu X: Xanthone glycosides from Polygala tenuifolia and their conformational analyses. J Nat Prod. 2005 Jun;68(6):875-9. doi: 10.1021/np050026+. [PubMed:15974611 ]
Wang X, Liang Y, Peng C, Xie H, Pan M, Zhang T, Ito Y: PREPARATIVE ISOLATION AND PURIFICATION OF CHEMICAL CONSTITUENTS OF BELAMCANDA BY MPLC, HSCCC AND PREP-HPLC. J Liq Chromatogr Relat Technol. 2011;34(4):241-257. doi: 10.1080/10826076.2011.547058. [PubMed:21552369 ]
Li J, Li WZ, Huang W, Cheung AW, Bi CW, Duan R, Guo AJ, Dong TT, Tsim KW: Quality evaluation of Rhizoma Belamcandae (Belamcanda chinensis (L.) DC.) by using high-performance liquid chromatography coupled with diode array detector and mass spectrometry. J Chromatogr A. 2009 Mar 13;1216(11):2071-8. doi: 10.1016/j.chroma.2008.05.082. Epub 2008 Jun 3. [PubMed:18550076 ]

Showing NP-Card for 7-O-Methylmangiferin (NP0078259)

MOL for NP0078259 (7-O-Methylmangiferin)

3D MOL for NP0078259 (7-O-Methylmangiferin)

3D SDF for NP0078259 (7-O-Methylmangiferin)

3D-SDF for NP0078259 (7-O-Methylmangiferin)

PDB for NP0078259 (7-O-Methylmangiferin)

3D PDB for NP0078259 (7-O-Methylmangiferin)

SMILES for NP0078259 (7-O-Methylmangiferin)

INCHI for NP0078259 (7-O-Methylmangiferin)

Structure for NP0078259 (7-O-Methylmangiferin)

3D Structure for NP0078259 (7-O-Methylmangiferin)