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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:09:39 UTC

Update Date

2022-03-07 02:55:55 UTC

HMDB ID

HMDB0038815

Secondary Accession Numbers

HMDB38815

Metabolite Identification

Common Name

2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone

Description

2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone, also known as 3'-(isoprenyl)-2',4-dihydroxy-4',6'-dimethoxychalcone or 4'-methylxanthohumol, belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, 2',4-dihydroxy-4',6'-dimethoxy-3'-prenylchalcone is considered to be a flavonoid. 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone has been detected, but not quantified in, alcoholic beverages. This could make 2',4-dihydroxy-4',6'-dimethoxy-3'-prenylchalcone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone.

Structure

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


  Mrv0541 05061310402D          

 27 28  0  0  0  0            999 V2000
   -3.5724   -2.8875    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   -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
   -4.2868   -1.6500    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
   -2.1434    3.7125    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.1434    2.0625    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   -2.4750    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
   -1.4289    4.9500    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
   -2.1434    1.2375    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    1.2375    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  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
   -2.1434   -0.4125    0.0000 O   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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0038815
     RDKit          3D
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.6155   -3.6885   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -2.3415    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -1.5790    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -2.1312   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -1.3467   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -1.9791   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.2958   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.0428    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.7805    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.9865    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.3506    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.1904    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    0.8109   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.7770   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1206    1.5380   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089    0.3047   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298    0.0267   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -0.6464   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -0.4073   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    0.4834    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    1.7638    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -0.2921    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.3438    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.6875    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    1.9406   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    3.0702    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793    2.2891   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -4.1572    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -4.2934    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -3.6675   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -3.1675   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.5316   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -4.0319   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -3.3472   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.6184   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    2.1902    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    2.7457    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    2.3074   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011    0.2170   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.6228   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.1869   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    2.5143    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.4346    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.1629    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -0.0464   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    3.3888    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    2.7932    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    3.9368    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    3.2630   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034    1.5475   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    2.4453   -0.8893 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
M  END


  Mrv0541 05061310402D          

 27 28  0  0  0  0            999 V2000
   -3.5724   -2.8875    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   -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
   -4.2868   -1.6500    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
   -2.1434    3.7125    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
   -2.1434    2.0625    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   -2.4750    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
   -1.4289    4.9500    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
   -2.1434    1.2375    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    1.2375    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  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
   -2.1434   -0.4125    0.0000 O   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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  2  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038815

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3/b12-8+

> <INCHI_KEY>
UVBDKJHYMQEAQV-XYOKQWHBSA-N

> <FORMULA>
C22H24O5

> <MOLECULAR_WEIGHT>
368.423

> <EXACT_MASS>
368.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94928960386925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
5.346419133666666

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.074017945822584

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.967821636175678

> <JCHEM_PKA_STRONGEST_BASIC>
-4.581513469344819

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
108.00799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-O-methylxanthohumol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038815
     RDKit          3D
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.6155   -3.6885   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -2.3415    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -1.5790    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -2.1312   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -1.3467   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -1.9791   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.2958   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.0428    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.7805    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.9865    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.3506    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.1904    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    0.8109   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.7770   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1206    1.5380   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089    0.3047   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298    0.0267   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -0.6464   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -0.4073   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    0.4834    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    1.7638    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -0.2921    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.3438    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.6875    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    1.9406   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    3.0702    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793    2.2891   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -4.1572    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -4.2934    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -3.6675   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -3.1675   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.5316   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -4.0319   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -3.3472   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.6184   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    2.1902    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    2.7457    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    2.3074   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011    0.2170   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.6228   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.1869   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    2.5143    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.4346    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.1629    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -0.0464   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    3.3888    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    2.7932    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    3.9368    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    3.2630   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034    1.5475   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    2.4453   -0.8893 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  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      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -4.620   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      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   11   14                                                       
CONECT    6    9   15                                                       
CONECT    7   10   15                                                       
CONECT    8   12   15                                                       
CONECT    9    6   16                                                       
CONECT   10    7   16                                                       
CONECT   11    5   17                                                       
CONECT   12    8   18                                                       
CONECT   13   19   20                                                       
CONECT   14    1    2    5                                                  
CONECT   15    6    7    8                                                  
CONECT   16    9   10   23                                                  
CONECT   17   11   19   22                                                  
CONECT   18   12   21   24                                                  
CONECT   19   13   17   26                                                  
CONECT   20   13   21   27                                                  
CONECT   21   18   20   22                                                  
CONECT   22   17   21   25                                                  
CONECT   23   16                                                            
CONECT   24   18                                                            
CONECT   25   22                                                            
CONECT   26    3   19                                                       
CONECT   27    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0038815
HETATM    1  C1  UNL     1      -3.615  -3.689  -0.173  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.615  -2.342   0.265  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.448  -1.579   0.298  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.258  -2.131  -0.100  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.109  -1.347  -0.057  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.057  -1.979  -0.477  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.126  -3.296  -0.918  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.123  -0.043   0.370  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.068   0.781   0.418  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.992   1.987   0.823  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.395   0.351   0.033  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.444   1.190   0.113  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.802   0.811  -0.261  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.810   1.777  -0.133  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.121   1.538  -0.452  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.509   0.305  -0.925  1.00  0.00           C  
HETATM   17  O4  UNL     1       8.830   0.027  -1.259  1.00  0.00           O  
HETATM   18  C14 UNL     1       6.522  -0.646  -1.052  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.185  -0.407  -0.728  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.361   0.483   0.769  1.00  0.00           C  
HETATM   21  O5  UNL     1      -1.546   1.764   1.220  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.527  -0.292   0.731  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.793   0.344   1.175  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.676   0.687   0.057  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.067   1.941  -0.123  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.666   3.070   0.751  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.979   2.289  -1.286  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.596  -4.157   0.044  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.821  -4.293   0.299  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.480  -3.667  -1.275  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.221  -3.167  -0.444  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.207  -3.532  -1.095  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.705  -4.032  -0.210  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.620  -3.347  -1.915  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.674  -0.618  -0.333  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.246   2.190   0.474  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.510   2.746   0.238  1.00  0.00           H  
HETATM   38  H11 UNL     1       7.885   2.307  -0.343  1.00  0.00           H  
HETATM   39  H12 UNL     1       9.101   0.217  -2.232  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.811  -1.623  -1.423  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.447  -1.187  -0.845  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.967   2.514   1.358  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.338  -0.435   1.786  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.575   1.163   1.861  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.047  -0.046  -0.660  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.625   3.389   0.542  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.733   2.793   1.825  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.354   3.937   0.532  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.627   3.263  -1.684  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.903   1.547  -2.085  1.00  0.00           H  
HETATM   51  H24 UNL     1      -6.995   2.445  -0.889  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   31
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   32   33   34
CONECT    8    9   20
CONECT    9   10   10   11
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   14   19
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   19   40
CONECT   19   41
CONECT   20   21   22   22
CONECT   21   42
CONECT   22   23
CONECT   23   24   43   44
CONECT   24   25   25   45
CONECT   25   26   27
CONECT   26   46   47   48
CONECT   27   49   50   51
END

HMDB0038815
     RDKit          3D
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone
 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.6155   -3.6885   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146   -2.3415    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -1.5790    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -2.1312   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -1.3467   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570   -1.9791   -0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.2958   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -0.0428    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.7805    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    1.9865    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.3506    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.1904    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    0.8109   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.7770   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1206    1.5380   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089    0.3047   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298    0.0267   -1.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -0.6464   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -0.4073   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615    0.4834    0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463    1.7638    1.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268   -0.2921    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.3438    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.6875    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671    1.9406   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    3.0702    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793    2.2891   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956   -4.1572    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -4.2934    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803   -3.6675   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -3.1675   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.5316   -1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048   -4.0319   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -3.3472   -1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.6184   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    2.1902    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    2.7457    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854    2.3074   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011    0.2170   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110   -1.6228   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468   -1.1869   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    2.5143    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.4346    1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753    1.1629    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -0.0464   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    3.3888    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    2.7932    1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540    3.9368    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273    3.2630   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034    1.5475   -2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951    2.4453   -0.8893 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  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-(Isoprenyl)-2',4-dihydroxy-4',6'-dimethoxychalcone	ChEBI
4'-Methylxanthohumol	ChEBI
4'-O-Methylxanthohumol	HMDB

Chemical Formula

C₂₂H₂₄O₅

Average Molecular Weight

368.423

Monoisotopic Molecular Weight

368.162373878

IUPAC Name

(2E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

4'-O-methylxanthohumol

CAS Registry Number

123316-63-2

SMILES

COC1=CC(OC)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3/b12-8+

InChI Key

UVBDKJHYMQEAQV-XYOKQWHBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Methoxybenzene
Benzoyl
Aryl ketone
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Vinylogous acid
Ketone
Ether
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120318 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038815)

Cellular substructure

Membrane (HMDB: HMDB0038815)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038815)

Source

Exogenous

Food

Food (HMDB: HMDB0038815)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0038815)

Not Available

Nutrient (HMDB: HMDB0038815)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	152 - 153 °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	0.0033 g/L	ALOGPS
logP	3.84	ALOGPS
logP	5.35	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.01 m³·mol⁻¹	ChemAxon
Polarizability	40.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.722	30932474
DeepCCS	[M-H]-	184.364	30932474
DeepCCS	[M-2H]-	218.705	30932474
DeepCCS	[M+Na]+	193.756	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	194.4	32859911
AllCCS	[M+Na]+	195.2	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone	COC1=CC(OC)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C	4941.3	Standard polar	33892256
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone	COC1=CC(OC)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C	3102.5	Standard non polar	33892256
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone	COC1=CC(OC)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C	3351.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone,1TMS,isomer #1	COC1=CC(OC)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)=C1CC=C(C)C	3178.4	Semi standard non polar	33892256
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone,1TMS,isomer #2	COC1=CC(OC)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)=C1CC=C(C)C	3200.0	Semi standard non polar	33892256
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone,2TMS,isomer #1	COC1=CC(OC)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)=C1CC=C(C)C	3193.4	Semi standard non polar	33892256
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone,1TBDMS,isomer #1	COC1=CC(OC)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)=C1CC=C(C)C	3437.6	Semi standard non polar	33892256
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone,1TBDMS,isomer #2	COC1=CC(OC)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3459.7	Semi standard non polar	33892256
2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone,2TBDMS,isomer #1	COC1=CC(OC)=C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3696.0	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 - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy4-2229000000-91d0f692699ee98853d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone GC-MS (2 TMS) - 70eV, Positive	splash10-0002-1001900000-7915e9297ce4b84689cd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 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 - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 10V, Positive-QTOF	splash10-014i-0129000000-d9c210cd27ac58a81b55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 20V, Positive-QTOF	splash10-014j-3579000000-072a93c3716d402964f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 40V, Positive-QTOF	splash10-066r-4950000000-278d3207d60602ceb447	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 10V, Negative-QTOF	splash10-014i-0129000000-951fd88ef1d77bb73389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 20V, Negative-QTOF	splash10-06di-0898000000-fcbcdac9cc4a0b46b9e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 40V, Negative-QTOF	splash10-0a4i-1942000000-928b09421cdf53181361	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 10V, Negative-QTOF	splash10-014i-0009000000-a11611863089d648721c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 20V, Negative-QTOF	splash10-014j-0349000000-06a9f5a69250de70d96d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 40V, Negative-QTOF	splash10-014i-1923000000-37433065aaf1a43748ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 10V, Positive-QTOF	splash10-02t9-0009000000-b66045a717a3b178254b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 20V, Positive-QTOF	splash10-00ke-0920000000-dfc6ccfe471053e9c050	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone 40V, Positive-QTOF	splash10-05mp-1931000000-720938b281826b22e005	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

FDB018241

KNApSAcK ID

C00007100

Chemspider ID

9134771

KEGG Compound ID

Not Available

BioCyc ID

CPD-7122

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10959555

PDB ID

Not Available

ChEBI ID

136828

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 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone (HMDB0038815)

MOL for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

3D MOL for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

3D SDF for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

3D-SDF for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

PDB for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

3D PDB for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

SMILES for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

INCHI for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

Structure for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

3D Structure for HMDB0038815 (2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra