MiMeDB: Showing metabocard for Xanthofulvin (MMDBc0005593)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:08:06 UTC

Update Date

2022-08-31 06:24:07 UTC

Metabolite ID

MMDBc0005593

Metabolite Identification

Common Name

Xanthofulvin

Description

Xanthofulvin belongs to the class of organic compounds known as homoisoflavonoids. These are naturally occurring oxygen heterocycles with a structure based on a 16-carbon skeleton including a chromanone, chromone or chromane system with a benzyl group at position C-3. Based on a literature review a significant number of articles have been published on Xanthofulvin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101082D          

 42 46  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
   -2.1434   -3.7125    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
   -1.4289   -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
   -0.7145    2.0625    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
   -0.0000   -0.0000    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
   -2.8579   -4.1250    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   -2.8875    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
   -0.7145    1.2375    0.0000 C   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
    1.4289    0.0000    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
    2.1434   -0.4125    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
    0.7145   -0.4125    0.0000 C   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   -3.7125    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
    0.0000    0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   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
   -2.8579    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    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
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 13  1  0  0  0  0
 25 20  2  0  0  0  0
 26 10  2  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  2  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 27  2  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41  6  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 42 26  1  0  0  0  0
M  END


  Mrv1652305152101082D          

 42 46  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
   -2.1434   -3.7125    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
   -1.4289   -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
   -0.7145    2.0625    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
   -0.0000   -0.0000    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
   -2.8579   -4.1250    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   -2.8875    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
   -0.7145    1.2375    0.0000 C   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
    1.4289    0.0000    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
    2.1434   -0.4125    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
    0.7145   -0.4125    0.0000 C   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   -3.7125    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
    0.0000    0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   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
   -2.8579    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    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
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 13  1  0  0  0  0
 25 20  2  0  0  0  0
 26 10  2  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  8  2  0  0  0  0
 30 12  1  0  0  0  0
 31 13  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  2  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 27  2  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41  6  1  0  0  0  0
 41 14  1  0  0  0  0
 42 15  1  0  0  0  0
 42 26  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005593

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)C1=C(C)C(=CC2=C1OC1=C(C2=O)C(C(O)=O)=C(O)C(O)=C1)C(\O)=C1/COC2=C(C1=O)C(C(O)=O)=C(O)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H18O14/c1-7-9(21(32)11-6-41-14-4-12(30)24(35)19(27(37)38)17(14)23(11)34)3-10-22(33)18-15(42-26(10)16(7)8(2)29)5-13(31)25(36)20(18)28(39)40/h3-5,30-32,35-36H,6H2,1-2H3,(H,37,38)(H,39,40)/b21-11-

> <INCHI_KEY>
VZJACTNXARYXEM-NHDPSOOVSA-N

> <FORMULA>
C28H18O14

> <MOLECULAR_WEIGHT>
578.438

> <EXACT_MASS>
578.06965526

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
54.690444295747184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetyl-7-{[(3Z)-5-carboxy-6,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-ylidene](hydroxy)methyl}-2,3-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
3.0708313873333335

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.33995439911659

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.423137746645001

> <JCHEM_PKA_STRONGEST_BASIC>
-6.582102617734841

> <JCHEM_POLAR_SURFACE_AREA>
245.41999999999996

> <JCHEM_REFRACTIVITY>
141.7413

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetyl-7-{[(3Z)-5-carboxy-6,7-dihydroxy-4-oxo-2H-1-benzopyran-3-ylidene](hydroxy)methyl}-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -4.620   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  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  -6.930   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9   10                                                       
CONECT    4   12   14                                                       
CONECT    5   13   15                                                       
CONECT    6   11   41                                                       
CONECT    7    1    9   16                                                  
CONECT    8    2   16   29                                                  
CONECT    9    3    7   21                                                  
CONECT   10    3   22   26                                                  
CONECT   11    6   21   23                                                  
CONECT   12    4   24   30                                                  
CONECT   13    5   25   31                                                  
CONECT   14    4   17   41                                                  
CONECT   15    5   18   42                                                  
CONECT   16    7    8   26                                                  
CONECT   17   14   19   23                                                  
CONECT   18   15   20   22                                                  
CONECT   19   17   24   27                                                  
CONECT   20   18   25   28                                                  
CONECT   21    9   11   32                                                  
CONECT   22   10   18   33                                                  
CONECT   23   11   17   34                                                  
CONECT   24   12   19   35                                                  
CONECT   25   13   20   36                                                  
CONECT   26   10   16   42                                                  
CONECT   27   19   37   38                                                  
CONECT   28   20   39   40                                                  
CONECT   29    8                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   27                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41    6   14                                                       
CONECT   42   15   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₁₈O₁₄

Average Mass

578.438

Monoisotopic Mass

578.06965526

IUPAC Name

5-acetyl-7-{[(3Z)-5-carboxy-6,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-ylidene](hydroxy)methyl}-2,3-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid

Traditional Name

5-acetyl-7-{[(3Z)-5-carboxy-6,7-dihydroxy-4-oxo-2H-1-benzopyran-3-ylidene](hydroxy)methyl}-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(C)C(=CC2=C1OC1=C(C2=O)C(C(O)=O)=C(O)C(O)=C1)C(\O)=C1/COC2=C(C1=O)C(C(O)=O)=C(O)C(O)=C2

InChI Identifier

InChI=1S/C28H18O14/c1-7-9(21(32)11-6-41-14-4-12(30)24(35)19(27(37)38)17(14)23(11)34)3-10-22(33)18-15(42-26(10)16(7)8(2)29)5-13(31)25(36)20(18)28(39)40/h3-5,30-32,35-36H,6H2,1-2H3,(H,37,38)(H,39,40)/b21-11-

InChI Key

VZJACTNXARYXEM-NHDPSOOVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavonoids. These are naturally occurring oxygen heterocycles with a structure based on a 16-carbon skeleton including a chromanone, chromone or chromane system with a benzyl group at position C-3.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Not Available

Direct Parent

Homoisoflavonoids

Alternative Parents

Substituents

Homoisoflavonoid
Xanthone
Dibenzopyran
Xanthene
Chromone
Chromane
Benzopyran
Hydroxybenzoic acid
Salicylic acid or derivatives
1-benzopyran
Acetophenone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Ketone
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Enol
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.11	ALOGPS
logP	3.07	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.42	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	245.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	141.74 m³·mol⁻¹	ChemAxon
Polarizability	54.69 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	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2	Human sputum; Human ; Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00014942

Chemspider ID

8070140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9894470

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Xanthofulvin (MMDBc0005593)

MOL for #<Metabolite:0x00007fdb4d41f020>

3D MOL for #<Metabolite:0x00007fdb4d41f020>

3D SDF for #<Metabolite:0x00007fdb4d41f020>

3D-SDF for #<Metabolite:0x00007fdb4d41f020>

PDB for #<Metabolite:0x00007fdb4d41f020>

3D PDB for #<Metabolite:0x00007fdb4d41f020>

SMILES for #<Metabolite:0x00007fdb4d41f020>

INCHI for #<Metabolite:0x00007fdb4d41f020>

Structure for #<Metabolite:0x00007fdb4d41f020>

3D Structure for #<Metabolite:0x00007fdb4d41f020>