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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:46 UTC

Update Date

2022-03-07 02:52:53 UTC

HMDB ID

HMDB0031235

Secondary Accession Numbers

HMDB31235

Metabolite Identification

Common Name

(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone

Description

(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Based on a literature review very few articles have been published on (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone.

Structure

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


  Mrv0541 05061305492D          

 30 31  0  0  0  0            999 V2000
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
   -5.0013    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -4.2868    0.8250    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -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
   -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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 20  2  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0031235
     RDKit          3D
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone
 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.0351    4.9017    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    4.5168   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    5.3045   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    3.5321    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.7128    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    1.2564    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.4531    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    1.0287    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.8863    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -1.7082    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -3.1504    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -3.7810   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -5.2499   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -3.0306   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.4380    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -2.7510    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.6835    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.3043    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.5804   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.7043    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.4421   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -0.9131   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -1.8048   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599   -1.4111   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -0.0717   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371    0.3358   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    0.7991   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.3753   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.6843    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    1.5114    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    5.9555   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    4.9184    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    4.2537   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    4.9626   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    6.3925   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    5.2062   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    3.3305   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    2.7980    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    3.0449    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    2.0011    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.3260    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -1.4911    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -3.7617    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -5.7973    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -5.6271   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -5.5034   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -2.2098   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -3.7421   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563   -2.6394   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -3.4404    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.3093    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -2.5073   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -2.8512   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -2.0889   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    0.3108    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    1.8413   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.1013    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.0578    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29  6  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
M  END


  Mrv0541 05061305492D          

 30 31  0  0  0  0            999 V2000
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    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
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    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
   -5.0013    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -4.2868    0.8250    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    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
   -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
   -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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  2  0  0  0  0
 25 20  2  0  0  0  0
 25 22  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031235

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-15(2)5-12-19-23(28)20(13-6-16(3)4)25(30)22(24(19)29)21(27)14-9-17-7-10-18(26)11-8-17/h5-11,14,26,28-30H,12-13H2,1-4H3/b14-9+

> <INCHI_KEY>
DOJVDXBXUHQIRO-NTEUORMPSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.599843016685426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
7.433198021

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.541070922658864

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.474842060573126

> <JCHEM_PKA_STRONGEST_BASIC>
-5.672277916658229

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
123.28619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031235
     RDKit          3D
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone
 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.0351    4.9017    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    4.5168   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    5.3045   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    3.5321    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.7128    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    1.2564    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.4531    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    1.0287    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.8863    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -1.7082    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -3.1504    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -3.7810   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -5.2499   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -3.0306   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.4380    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -2.7510    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.6835    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.3043    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.5804   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.7043    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.4421   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -0.9131   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -1.8048   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599   -1.4111   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -0.0717   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371    0.3358   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    0.7991   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.3753   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.6843    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    1.5114    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    5.9555   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    4.9184    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    4.2537   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    4.9626   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    6.3925   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    5.2062   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    3.3305   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    2.7980    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    3.0449    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    2.0011    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.3260    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -1.4911    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -3.7617    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -5.7973    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -5.6271   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -5.5034   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -2.2098   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -3.7421   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563   -2.6394   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -3.4404    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.3093    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -2.5073   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -2.8512   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -2.0889   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    0.3108    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    1.8413   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.1013    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.0578    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29  6  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 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     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   2.310   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  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5   12   15                                                       
CONECT    6   13   16                                                       
CONECT    7   10   17                                                       
CONECT    8   11   17                                                       
CONECT    9   14   17                                                       
CONECT   10    7   18                                                       
CONECT   11    8   18                                                       
CONECT   12    5   19                                                       
CONECT   13    6   20                                                       
CONECT   14    9   21                                                       
CONECT   15    1    2    5                                                  
CONECT   16    3    4    6                                                  
CONECT   17    7    8    9                                                  
CONECT   18   10   11   26                                                  
CONECT   19   12   23   24                                                  
CONECT   20   13   23   25                                                  
CONECT   21   14   22   27                                                  
CONECT   22   21   24   25                                                  
CONECT   23   19   20   28                                                  
CONECT   24   19   22   29                                                  
CONECT   25   20   22   30                                                  
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0031235
HETATM    1  C1  UNL     1      -0.035   4.902   0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.399   4.517  -0.249  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.982   5.305  -1.374  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.105   3.532   0.277  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.596   2.713   1.380  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.540   1.256   1.088  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.619   0.453   1.095  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.870   1.029   1.407  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.569  -0.886   0.818  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.763  -1.708   0.828  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.610  -3.150   0.682  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.133  -3.781  -0.351  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.982  -5.250  -0.505  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.879  -3.031  -1.386  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.319  -1.438   0.512  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.351  -2.751   0.253  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.161  -0.683   0.483  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.099  -1.304   0.161  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.029  -2.580  -0.085  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.410  -0.704   0.077  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.491  -1.442  -0.240  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.830  -0.913  -0.343  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.844  -1.805  -0.683  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.160  -1.411  -0.808  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.500  -0.072  -0.587  1.00  0.00           C  
HETATM   26  O4  UNL     1       8.837   0.336  -0.712  1.00  0.00           O  
HETATM   27  C23 UNL     1       6.497   0.799  -0.254  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.163   0.375  -0.132  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.272   0.684   0.775  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.771   1.511   0.778  1.00  0.00           O  
HETATM   31  H1  UNL     1       0.184   5.955  -0.123  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.062   4.918   1.315  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.694   4.254  -0.305  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.470   4.963  -2.303  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.741   6.393  -1.272  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.056   5.206  -1.494  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.084   3.331  -0.126  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.242   2.798   2.304  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.592   3.045   1.722  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.985   2.001   1.630  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.457  -1.326   0.017  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.376  -1.491   1.766  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.078  -3.762   1.399  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.418  -5.797   0.367  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.439  -5.627  -1.431  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.884  -5.503  -0.502  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.248  -2.210  -1.786  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.187  -3.742  -2.180  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.856  -2.639  -0.972  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.767  -3.440   0.023  1.00  0.00           H  
HETATM   51  H21 UNL     1       2.600   0.309   0.250  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.271  -2.507  -0.419  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.582  -2.851  -0.856  1.00  0.00           H  
HETATM   54  H24 UNL     1       7.963  -2.089  -1.074  1.00  0.00           H  
HETATM   55  H25 UNL     1       9.468   0.311   0.104  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.727   1.841  -0.076  1.00  0.00           H  
HETATM   57  H27 UNL     1       4.414   1.101   0.133  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.468   2.058   0.778  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   29
CONECT    7    8    9
CONECT    8   40
CONECT    9   10   15   15
CONECT   10   11   41   42
CONECT   11   12   12   43
CONECT   12   13   14
CONECT   13   44   45   46
CONECT   14   47   48   49
CONECT   15   16   17
CONECT   16   50
CONECT   17   18   29   29
CONECT   18   19   19   20
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23   28
CONECT   23   24   53
CONECT   24   25   25   54
CONECT   25   26   27
CONECT   26   55
CONECT   27   28   28   56
CONECT   28   57
CONECT   29   30
CONECT   30   58
END

HMDB0031235
     RDKit          3D
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone
 58 59  0  0  0  0  0  0  0  0999 V2000
   -0.0351    4.9017    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988    4.5168   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    5.3045   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    3.5321    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.7128    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404    1.2564    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    0.4531    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    1.0287    1.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.8863    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -1.7082    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104   -3.1504    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -3.7810   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821   -5.2499   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -3.0306   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -1.4380    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -2.7510    0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.6835    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.3043    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.5804   -0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.7043    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -1.4421   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   -0.9131   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -1.8048   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599   -1.4111   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -0.0717   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8371    0.3358   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    0.7991   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628    0.3753   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.6843    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    1.5114    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    5.9555   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    4.9184    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    4.2537   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    4.9626   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    6.3925   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    5.2062   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    3.3305   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415    2.7980    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    3.0449    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    2.0011    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.3260    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3757   -1.4911    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -3.7617    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -5.7973    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -5.6271   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -5.5034   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2485   -2.2098   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873   -3.7421   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563   -2.6394   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670   -3.4404    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    0.3093    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -2.5073   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823   -2.8512   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -2.0889   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    0.3108    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    1.8413   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.1013    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.0578    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 29  2  0
 29 30  1  0
 29  6  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₅

Average Molecular Weight

408.4868

Monoisotopic Molecular Weight

408.193674006

IUPAC Name

(2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

Traditional Name

(2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C(CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C25H28O5/c1-15(2)5-12-19-23(28)20(13-6-16(3)4)25(30)22(24(19)29)21(27)14-9-17-7-10-18(26)11-8-17/h5-11,14,26,28-30H,12-13H2,1-4H3/b14-9+

InChI Key

DOJVDXBXUHQIRO-NTEUORMPSA-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
Acylphloroglucinol derivative
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl ketone
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0064 g/L	ALOGPS
logP	4.72	ALOGPS
logP	7.43	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.29 m³·mol⁻¹	ChemAxon
Polarizability	46.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	197.809	30932474
DeepCCS	[M-H]-	195.414	30932474
DeepCCS	[M-2H]-	229.199	30932474
DeepCCS	[M+Na]+	204.158	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	199.6	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	198.1	32859911
AllCCS	[M+HCOO]-	198.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone	CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C(CC=C(C)C)=C1O	5595.6	Standard polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone	CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C(CC=C(C)C)=C1O	3237.8	Standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone	CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C(CC=C(C)C)=C1O	3604.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,1TMS,isomer #1	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O	3540.7	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,1TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	3534.4	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,1TMS,isomer #3	CC(C)=CCC1=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C	3510.8	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,2TMS,isomer #1	CC(C)=CCC1=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C	3457.5	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,2TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	3486.9	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,2TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	3489.9	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,2TMS,isomer #4	CC(C)=CCC1=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C	3473.3	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	3454.8	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,3TMS,isomer #2	CC(C)=CCC1=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C(O[Si](C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C	3477.4	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,3TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	3469.3	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	3531.0	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O	3769.6	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	3762.0	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3739.7	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,2TBDMS,isomer #1	CC(C)=CCC1=C(O)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3947.9	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	3982.3	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	3988.7	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C(O)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3961.5	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	4113.7	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,3TBDMS,isomer #2	CC(C)=CCC1=C(O)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)C(CC=C(C)C)=C1O[Si](C)(C)C(C)(C)C	4172.3	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	4179.7	Semi standard non polar	33892256
(E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	4317.3	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 - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-5359100000-5308e3c7bd79b53d85e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone GC-MS (4 TMS) - 70eV, Positive	splash10-001i-1000019000-362379113f6885c3adfe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 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 - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 10V, Positive-QTOF	splash10-0a4i-0226900000-521a8db184f9fb91e324	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 20V, Positive-QTOF	splash10-0pvj-4689300000-d2c945461506af437b09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 40V, Positive-QTOF	splash10-066r-7593000000-7dafc8c6d67c8e53ae10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 10V, Negative-QTOF	splash10-0a4i-0130900000-1396416f39997b3f77d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 20V, Negative-QTOF	splash10-08fr-0692400000-77ca12f87d8b65c459f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 40V, Negative-QTOF	splash10-05fs-1941000000-bbdaed630ecae68b8248	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 10V, Positive-QTOF	splash10-0zfs-0279500000-552add63f2fd9af34575	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 20V, Positive-QTOF	splash10-001r-0090000000-34a1bfda67871338469e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 40V, Positive-QTOF	splash10-001s-0191000000-09e233e54c2d42c6a319	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 10V, Negative-QTOF	splash10-0a4i-0010900000-8488c3de62923ca9dd4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 20V, Negative-QTOF	splash10-0a4i-0345900000-787c430e58d6ff925822	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone 40V, Negative-QTOF	splash10-014i-1920000000-94c3c408279a9b147e47	2021-09-24	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

FDB003261

KNApSAcK ID

Not Available

Chemspider ID

30776893

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25244080

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 (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone (HMDB0031235)

MOL for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

3D MOL for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

3D SDF for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

3D-SDF for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

PDB for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

3D PDB for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

SMILES for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

INCHI for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

Structure for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

3D Structure for HMDB0031235 ((E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra