NP-MRD: Showing NP-Card for methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate (NP0309010)

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Record Information

Version

1.0

Created at

2022-09-11 03:15:01 UTC

Updated at

2022-09-11 03:15:01 UTC

NP-MRD ID

NP0309010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate

Description

4,5-Dihydroxy-3-(2-hydroxyethyl)-1-methoxy-8-methoxycarbonyl xanthone 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. methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate is found in Diaporthe amygdali. Based on a literature review very few articles have been published on 4,5-dihydroxy-3-(2-hydroxyethyl)-1-methoxy-8-methoxycarbonyl xanthone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112205152D          

 26 28  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   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
    5.0013   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   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
    5.0013   -2.8875    0.0000 C   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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 26  2  0  0  0  0
 10 26  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    6.0075    1.8716   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    0.7171   -0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    0.7856   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    1.8866    0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -0.4411   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -1.6604   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -2.8423   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.9086    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -4.1260    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -1.7437    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -1.8494    0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -0.7841    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -0.9487    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -2.2495    0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    0.1693    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.0881    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965   -1.2693    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -1.8695   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    1.4436    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900    1.5984   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    2.8222   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    4.0480   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    0.4629    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    0.6097   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    1.7460   -0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -0.5119   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    2.2411   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    2.6504   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    1.5367   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.5806   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -3.7924   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -4.9554    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -3.0245    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498    0.5349    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409    0.7787   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -1.1702    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887   -1.8980    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -1.8184   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874    2.3081    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    4.4253    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    4.7852   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    3.9347   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5 26  2  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 20  2  0
 20 21  1  0
 21 22  1  0
 20 19  1  0
 19 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
 10 26  1  0
 12 23  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 19 39  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 14 33  1  0
  9 32  1  0
  7 31  1  0
  6 30  1  0
M  END


  Mrv1652309112205152D          

 26 28  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   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
    5.0013   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   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
    5.0013   -2.8875    0.0000 C   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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 26  2  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2C(=O)C3=C(OC)C=C(CCO)C(O)=C3OC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-24-11-7-8(5-6-19)14(21)17-13(11)15(22)12-9(18(23)25-2)3-4-10(20)16(12)26-17/h3-4,7,19-21H,5-6H2,1-2H3

> <INCHI_KEY>
DIGADBAFPUMHOY-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.318

> <EXACT_MASS>
360.084517475

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85087352949806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxo-9H-xanthene-1-carboxylate

> <JCHEM_LOGP>
1.7196267129999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.64357312169499

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.012495502254777

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4850836692780547

> <JCHEM_POLAR_SURFACE_AREA>
122.52

> <JCHEM_REFRACTIVITY>
90.83749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   12   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₈

Average Mass

360.3180 Da

Monoisotopic Mass

360.08452 Da

IUPAC Name

methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxo-9H-xanthene-1-carboxylate

Traditional Name

methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2C(=O)C3=C(OC)C=C(CCO)C(O)=C3OC2=C(O)C=C1

InChI Identifier

InChI=1S/C18H16O8/c1-24-11-7-8(5-6-19)14(21)17-13(11)15(22)12-9(18(23)25-2)3-4-10(20)16(12)26-17/h3-4,7,19-21H,5-6H2,1-2H3

InChI Key

DIGADBAFPUMHOY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fusicoccum amygdali	LOTUS Database	35616633

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
Chromone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Methyl ester
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	1.72	ChemAxon
pKa (Strongest Acidic)	7.01	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.84 m³·mol⁻¹	ChemAxon
Polarizability	35.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

67172872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129882172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate (NP0309010)

MOL for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

3D MOL for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

3D SDF for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

3D-SDF for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

PDB for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

3D PDB for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

SMILES for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

INCHI for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

Structure for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)

3D Structure for NP0309010 (methyl 4,5-dihydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate)