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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:56:49 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041275

Secondary Accession Numbers

HMDB41275

Metabolite Identification

Common Name

1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone

Description

1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone has been detected, but not quantified in, fruits. This could make 1-hydroxy-3,5-dimethoxy-2,4-diprenylxanthone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312322D          

 30 32  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
   -2.8579    0.0000    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
    0.7145    3.7125    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
   -0.7145    2.0625    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
    4.2868    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
    1.4289    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
    0.7145    2.0625    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
    1.4289    3.3000    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    0.0000    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
    3.5724    1.2375    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
    0.7145   -0.4125    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
    2.8579    0.8250    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
    2.1434   -1.2375    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    2.0625    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  2  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 16  2  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0041275
     RDKit          3D
1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone
 58 60  0  0  0  0  0  0  0  0999 V2000
    1.2498   -3.1186   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.5548   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -1.2490    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.6641    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -1.3274    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -1.3144    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -0.7709    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139   -0.8466   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.0758    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.6974    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.2869    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.4126    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.7437    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    3.3698    1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    3.3989    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    4.7287    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    5.3586    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    4.6447    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    3.3256   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    2.6135   -0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.3007   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.6968    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.4518   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091    0.7772    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -0.5652   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -1.1354   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -1.9081   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -3.1386   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -3.9677   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -3.8117    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -2.3349   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -3.6621   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -3.9017   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -0.7452    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -2.3818    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.7915   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.5404   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -1.2231   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    0.1817   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    1.0274    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -0.2696    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -0.2277    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    2.0951    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    5.2275    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    6.3912    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    5.1444   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    3.6347   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    2.7338   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    4.2691   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.2801   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.6745   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -1.4272    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -4.1060   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -5.0317   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -3.5950   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -4.7409    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -4.0007    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -3.1292    0.7739 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
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25  3  1  0
 24 12  1  0
 22 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
M  END


  Mrv0541 05061312322D          

 30 32  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
   -2.8579    0.0000    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
    0.7145    3.7125    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
   -0.7145    2.0625    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
    4.2868    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
    1.4289    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
    0.7145    2.0625    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
    1.4289    3.3000    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    0.0000    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
    3.5724    1.2375    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
    0.7145   -0.4125    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
    2.8579    0.8250    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
    2.1434   -1.2375    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    2.0625    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
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  2  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 16  2  0  0  0  0
 24 19  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 29  6  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041275

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1CC=C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-14(2)10-12-17-22(27)20-21(26)16-8-7-9-19(28-5)24(16)30-25(20)18(23(17)29-6)13-11-15(3)4/h7-11,27H,12-13H2,1-6H3

> <INCHI_KEY>
KGBJYZXDYBPQGM-UHFFFAOYSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.88097281189664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3,5-dimethoxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
6.447866366000001

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.314212176015548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2851032410157766

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
120.20919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3,5-dimethoxy-2,4-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041275
     RDKit          3D
1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone
 58 60  0  0  0  0  0  0  0  0999 V2000
    1.2498   -3.1186   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.5548   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -1.2490    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.6641    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -1.3274    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -1.3144    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -0.7709    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139   -0.8466   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.0758    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.6974    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.2869    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.4126    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.7437    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    3.3698    1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    3.3989    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    4.7287    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    5.3586    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    4.6447    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    3.3256   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    2.6135   -0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.3007   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.6968    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.4518   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091    0.7772    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -0.5652   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -1.1354   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -1.9081   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -3.1386   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -3.9677   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -3.8117    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -2.3349   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -3.6621   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -3.9017   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -0.7452    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -2.3818    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.7915   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.5404   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -1.2231   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    0.1817   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    1.0274    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -0.2696    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -0.2277    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    2.0951    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    5.2275    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    6.3912    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    5.1444   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    3.6347   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    2.7338   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    4.2691   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.2801   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.6745   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -1.4272    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -4.1060   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -5.0317   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -3.5950   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -4.7409    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -4.0007    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -3.1292    0.7739 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
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 25  3  1  0
 24 12  1  0
 22 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    8    9                                                       
CONECT    8    7   16                                                       
CONECT    9    7   19                                                       
CONECT   10   12   14                                                       
CONECT   11   13   15                                                       
CONECT   12   10   17                                                       
CONECT   13   11   18                                                       
CONECT   14    1    2   10                                                  
CONECT   15    3    4   11                                                  
CONECT   16    8   21   24                                                  
CONECT   17   12   22   23                                                  
CONECT   18   13   23   25                                                  
CONECT   19    9   24   28                                                  
CONECT   20   21   22   25                                                  
CONECT   21   16   20   26                                                  
CONECT   22   17   20   27                                                  
CONECT   23   17   18   29                                                  
CONECT   24   16   19   30                                                  
CONECT   25   18   20   30                                                  
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28    5   19                                                       
CONECT   29    6   23                                                       
CONECT   30   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0041275
HETATM    1  C1  UNL     1       1.250  -3.119  -1.415  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.743  -2.555  -0.262  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.642  -1.249   0.115  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.656  -0.664   0.824  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.921  -1.327   1.220  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.912  -1.314   0.125  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.119  -0.771   0.181  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.014  -0.847  -1.036  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.712  -0.076   1.341  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.513   0.697   1.201  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.511   1.287   1.904  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.379   1.413   0.860  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.261   2.744   1.239  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.127   3.370   1.886  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.904   3.399   0.864  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.078   4.729   1.219  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.247   5.359   0.836  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.191   4.645   0.119  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.016   3.326  -0.231  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.961   2.614  -0.948  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.149   3.301  -1.321  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.849   2.697   0.151  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.705   1.452  -0.187  1.00  0.00           O  
HETATM   24  C19 UNL     1      -0.609   0.777   0.147  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.501  -0.565  -0.241  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.650  -1.135  -0.971  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.560  -1.908  -0.114  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.911  -3.139  -0.384  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.509  -3.968  -1.521  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.869  -3.812   0.598  1.00  0.00           C  
HETATM   31  H1  UNL     1       1.527  -2.335  -2.146  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.211  -3.662  -1.154  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.638  -3.902  -1.896  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.345  -0.745   2.069  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.724  -2.382   1.565  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.635  -1.792  -0.821  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.583  -1.540  -1.792  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.986  -1.223  -0.659  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.149   0.182  -1.398  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.638   1.027   1.097  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.810  -0.270   1.368  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.226  -0.228   2.300  1.00  0.00           H  
HETATM   43  H13 UNL     1       2.761   2.095   2.300  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.293   5.228   1.784  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.391   6.391   1.107  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.094   5.144  -0.171  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.658   3.635  -0.381  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.793   2.734  -1.994  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.899   4.269  -1.838  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.267  -0.280  -1.368  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.309  -1.674  -1.888  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.946  -1.427   0.772  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.374  -4.106  -2.243  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.303  -5.032  -1.186  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.674  -3.595  -2.099  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.268  -4.741   0.196  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.294  -4.001   1.505  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.718  -3.129   0.774  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   10
CONECT    5    6   34   35
CONECT    6    7    7   36
CONECT    7    8    9
CONECT    8   37   38   39
CONECT    9   40   41   42
CONECT   10   11   12   12
CONECT   11   43
CONECT   12   13   24
CONECT   13   14   14   15
CONECT   15   16   16   22
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   46
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   47   48   49
CONECT   22   23
CONECT   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   27   50   51
CONECT   27   28   28   52
CONECT   28   29   30
CONECT   29   53   54   55
CONECT   30   56   57   58
END

HMDB0041275
     RDKit          3D
1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone
 58 60  0  0  0  0  0  0  0  0999 V2000
    1.2498   -3.1186   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.5548   -0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -1.2490    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.6641    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -1.3274    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -1.3144    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -0.7709    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139   -0.8466   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.0758    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.6974    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.2869    1.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    1.4126    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    2.7437    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267    3.3698    1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    3.3989    0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    4.7287    1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    5.3586    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    4.6447    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    3.3256   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    2.6135   -0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490    3.3007   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    2.6968    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.4518   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091    0.7772    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -0.5652   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -1.1354   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -1.9081   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112   -3.1386   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -3.9677   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -3.8117    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -2.3349   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -3.6621   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -3.9017   -1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -0.7452    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -2.3818    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.7915   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -1.5404   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -1.2231   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    0.1817   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    1.0274    1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105   -0.2696    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -0.2277    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    2.0951    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    5.2275    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911    6.3912    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    5.1444   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    3.6347   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7934    2.7338   -1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990    4.2691   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -0.2801   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -1.6745   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -1.4272    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3739   -4.1060   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -5.0317   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -3.5950   -2.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -4.7409    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -4.0007    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -3.1292    0.7739 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
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
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 30 56  1  0
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 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Di-O-methyl-8-deoxygartanin	HMDB

Chemical Formula

C₂₅H₂₈O₅

Average Molecular Weight

408.4868

Monoisotopic Molecular Weight

408.193674006

IUPAC Name

1-hydroxy-3,5-dimethoxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1-hydroxy-3,5-dimethoxy-2,4-bis(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

35323-84-3

SMILES

COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1CC=C(C)C)C2=O

InChI Identifier

InChI=1S/C25H28O5/c1-14(2)10-12-17-22(27)20-21(26)16-8-7-9-19(28-5)24(16)30-25(20)18(23(17)29-6)13-11-15(3)4/h7-11,27H,12-13H2,1-6H3

InChI Key

KGBJYZXDYBPQGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

4-prenylated xanthones

Alternative Parents

Substituents

4-prenylated xanthone
2-prenylated xanthone
Chromone
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041275)

Cellular substructure

Membrane (HMDB: HMDB0041275)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041275)

Source

Exogenous

Food

Food (HMDB: HMDB0041275)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041275)

Not Available

Nutrient (HMDB: HMDB0041275)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	117 - 118 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0023 g/L	ALOGPS
logP	4.42	ALOGPS
logP	6.45	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.21 m³·mol⁻¹	ChemAxon
Polarizability	45.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.6	31661259
DarkChem	[M-H]-	199.0	31661259
DeepCCS	[M+H]+	195.818	30932474
DeepCCS	[M-H]-	193.46	30932474
DeepCCS	[M-2H]-	227.507	30932474
DeepCCS	[M+Na]+	202.735	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	196.0	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	199.5	32859911
AllCCS	[M+Na-2H]-	199.1	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone	COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1CC=C(C)C)C2=O	4588.5	Standard polar	33892256
1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone	COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1CC=C(C)C)C2=O	3395.0	Standard non polar	33892256
1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone	COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1CC=C(C)C)C2=O	3299.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone,1TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=C2C(=O)C3=CC=CC(OC)=C3OC2=C1CC=C(C)C	3245.2	Semi standard non polar	33892256
1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone,1TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=CC(OC)=C3OC2=C1CC=C(C)C	3449.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1009000000-b0184614ee155d3c54e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone GC-MS (1 TMS) - 70eV, Positive	splash10-014i-1001900000-709313d5160287c3a3b8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 10V, Positive-QTOF	splash10-0a4i-1007900000-77a00775a185b5048dd9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 20V, Positive-QTOF	splash10-0pvi-7009100000-572c4075eddc542ccb28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 40V, Positive-QTOF	splash10-0aor-9025000000-1eb79b9d4bf19d9b9cea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 10V, Negative-QTOF	splash10-0a4i-0001900000-1227b8389ce141bb712c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 20V, Negative-QTOF	splash10-0a4i-0009600000-6ed08bd4a16dd27e36bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 40V, Negative-QTOF	splash10-03kj-0239000000-75d86d1f4187975f0a9e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 10V, Positive-QTOF	splash10-0a4i-0004900000-4c7a1fe197b2a93ca7ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 20V, Positive-QTOF	splash10-0udi-0029100000-79aef65e2a7688e0ad73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 40V, Positive-QTOF	splash10-001a-0089000000-0fde9221bd7eabb54674	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 10V, Negative-QTOF	splash10-0a4i-0000900000-4232e56e7795651b99e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 20V, Negative-QTOF	splash10-0a4i-0009400000-5150ab3812a26ee02e23	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone 40V, Negative-QTOF	splash10-0h6r-0109100000-17e3cd1eb2719f2eaf63	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021187

KNApSAcK ID

Not Available

Chemspider ID

30777547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14777479

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone (HMDB0041275)

MOL for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

3D MOL for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

3D SDF for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

3D-SDF for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

PDB for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

3D PDB for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

SMILES for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

INCHI for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

Structure for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

3D Structure for HMDB0041275 (1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra