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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:35 UTC

Update Date

2022-03-07 02:52:56 UTC

HMDB ID

HMDB0031361

Secondary Accession Numbers

HMDB31361

Metabolite Identification

Common Name

(R)-Kanzonol Y

Description

(R)-Kanzonol Y, also known as kanzonol y, belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Based on a literature review very few articles have been published on (R)-Kanzonol Y.

Structure

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


  Mrv0541 05061305542D          

 30 31  0  0  0  0            999 V2000
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -0.7145    4.5375    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
    0.0000    0.0000    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -0.7145    1.2375    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  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  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  2  0  0  0  0
 24 12  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
M  END

HMDB0031361
     RDKit          3D
(R)-Kanzonol Y
 60 61  0  0  0  0  0  0  0  0999 V2000
   -5.2134   -3.0938   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -1.9072   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -2.0796   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -0.6965   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    0.4877   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    1.1918    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    1.0813    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.7734    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.6412    2.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    2.6868    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    3.9712    2.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    2.5464    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    3.3984   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.5151   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    0.5748    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.4040    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.4022    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.1303    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -2.0398    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -3.3882    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.6949    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.4524   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.4161   -1.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.5077   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.4813   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    2.4242   -2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    2.5545    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    2.6690    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    1.9781    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    2.0813   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -4.0124   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128   -2.8495   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -3.2309   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -1.6004   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -3.1526   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -1.6604   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -0.5425   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    1.1786   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    0.1995   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.4593    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.7731    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.6525    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    2.5690    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    4.3530    3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.5816    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.4165    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.3946    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.1609    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -3.4166   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -3.8718    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -4.0433    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278   -2.6462    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -0.9641    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -1.1866    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -1.4356   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.4816   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.4944   -3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    3.0570    3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    3.2831    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053    2.6429    0.3885 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 25 14  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
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  1  0
M  END


  Mrv0541 05061305542D          

 30 31  0  0  0  0            999 V2000
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -0.7145    4.5375    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
    0.0000    0.0000    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -0.7145    1.2375    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  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  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  2  0  0  0  0
 24 12  1  0  0  0  0
 25 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031361

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC(C(=O)C(O)CC2=CC(CC=C(C)C)=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3

> <INCHI_KEY>
DKIYWPRXYDNQFG-UHFFFAOYSA-N

> <FORMULA>
C25H30O5

> <MOLECULAR_WEIGHT>
410.5027

> <EXACT_MASS>
410.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.230334973849786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
6.135173932333334

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.2906931150117

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.590451864995941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5731512589668135

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
121.70419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031361
     RDKit          3D
(R)-Kanzonol Y
 60 61  0  0  0  0  0  0  0  0999 V2000
   -5.2134   -3.0938   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -1.9072   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -2.0796   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -0.6965   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    0.4877   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    1.1918    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    1.0813    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.7734    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.6412    2.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    2.6868    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    3.9712    2.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    2.5464    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    3.3984   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.5151   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    0.5748    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.4040    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.4022    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.1303    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -2.0398    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -3.3882    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.6949    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.4524   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.4161   -1.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.5077   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.4813   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    2.4242   -2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    2.5545    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    2.6690    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    1.9781    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    2.0813   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -4.0124   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128   -2.8495   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -3.2309   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -1.6004   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -3.1526   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -1.6604   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -0.5425   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    1.1786   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    0.1995   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.4593    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.7731    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.6525    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    2.5690    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    4.3530    3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.5816    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.4165    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.3946    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.1609    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -3.4166   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -3.8718    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -4.0433    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278   -2.6462    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -0.9641    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -1.1866    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -1.4356   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.4816   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.4944   -3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    3.0570    3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    3.2831    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053    2.6429    0.3885 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 25 14  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
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  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      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   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   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -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      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   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       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5    8   15                                                       
CONECT    6    9   16                                                       
CONECT    7   10   17                                                       
CONECT    8    5   18                                                       
CONECT    9    6   19                                                       
CONECT   10    7   21                                                       
CONECT   11   17   18                                                       
CONECT   12   17   24                                                       
CONECT   13   19   20                                                       
CONECT   14   22   23                                                       
CONECT   15    1    2    5                                                  
CONECT   16    3    4    6                                                  
CONECT   17    7   11   12                                                  
CONECT   18    8   11   21                                                  
CONECT   19    9   13   22                                                  
CONECT   20   13   23   25                                                  
CONECT   21   10   18   26                                                  
CONECT   22   14   19   27                                                  
CONECT   23   14   20   28                                                  
CONECT   24   12   25   29                                                  
CONECT   25   20   24   30                                                  
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0031361
HETATM    1  C1  UNL     1      -5.213  -3.094  -1.091  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.354  -1.907  -1.344  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.021  -2.080  -1.981  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.776  -0.696  -1.001  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.915   0.488  -1.256  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.589   1.192   0.008  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.335   1.081   0.617  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.121   1.773   1.792  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.788   1.641   2.416  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.189   2.687   1.933  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.305   3.971   2.236  1.00  0.00           O  
HETATM   12  C11 UNL     1       0.433   2.546   0.480  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.101   3.398  -0.275  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.231   1.515  -0.131  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.895   0.575   0.656  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.688  -0.404   0.043  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.388  -1.402   0.924  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.827  -1.130   1.071  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.725  -2.040   0.775  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.367  -3.388   0.278  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.182  -1.695   0.947  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.824  -0.452  -1.314  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.608  -1.416  -1.952  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.143   0.508  -2.065  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.357   1.481  -1.503  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.689   2.424  -2.247  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.076   2.554   2.378  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.314   2.669   1.785  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.559   1.978   0.592  1.00  0.00           C  
HETATM   30  O5  UNL     1      -5.782   2.081  -0.010  1.00  0.00           O  
HETATM   31  H1  UNL     1      -4.614  -4.012  -0.949  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.813  -2.849  -0.178  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.872  -3.231  -1.980  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.048  -1.600  -2.983  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.797  -3.153  -2.136  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.205  -1.660  -1.334  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.741  -0.542  -0.536  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.417   1.179  -1.976  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.946   0.199  -1.714  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.596   0.459   0.137  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.911   1.773   3.511  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.402   0.653   2.224  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.112   2.569   2.505  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.111   4.353   3.030  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.832   0.582   1.732  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.246  -2.417   0.517  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.925  -1.395   1.947  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.137  -0.161   1.431  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.995  -3.417  -0.757  1.00  0.00           H  
HETATM   50  H20 UNL     1       4.590  -3.872   0.918  1.00  0.00           H  
HETATM   51  H21 UNL     1       6.278  -4.043   0.282  1.00  0.00           H  
HETATM   52  H22 UNL     1       7.728  -2.646   1.126  1.00  0.00           H  
HETATM   53  H23 UNL     1       7.326  -0.964   1.770  1.00  0.00           H  
HETATM   54  H24 UNL     1       7.530  -1.187   0.016  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.694  -1.436  -2.940  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.242   0.482  -3.144  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.708   2.494  -3.251  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.815   3.057   3.296  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.066   3.283   2.244  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.505   2.643   0.389  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   40
CONECT    8    9   27   27
CONECT    9   10   41   42
CONECT   10   11   12   43
CONECT   11   44
CONECT   12   13   13   14
CONECT   14   15   15   25
CONECT   15   16   45
CONECT   16   17   22   22
CONECT   17   18   46   47
CONECT   18   19   19   48
CONECT   19   20   21
CONECT   20   49   50   51
CONECT   21   52   53   54
CONECT   22   23   24
CONECT   23   55
CONECT   24   25   25   56
CONECT   25   26
CONECT   26   57
CONECT   27   28   58
CONECT   28   29   29   59
CONECT   29   30
CONECT   30   60
END

HMDB0031361
     RDKit          3D
(R)-Kanzonol Y
 60 61  0  0  0  0  0  0  0  0999 V2000
   -5.2134   -3.0938   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -1.9072   -1.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -2.0796   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -0.6965   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    0.4877   -1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    1.1918    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    1.0813    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.7734    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    1.6412    2.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    2.6868    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    3.9712    2.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    2.5464    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    3.3984   -0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.5151   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    0.5748    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.4040    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.4022    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.1303    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -2.0398    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666   -3.3882    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.6949    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.4524   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -1.4161   -1.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.5077   -2.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.4813   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890    2.4242   -2.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    2.5545    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3136    2.6690    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    1.9781    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7822    2.0813   -0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -4.0124   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8128   -2.8495   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8723   -3.2309   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -1.6004   -2.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -3.1526   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -1.6604   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -0.5425   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4171    1.1786   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    0.1995   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    0.4593    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.7731    3.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.6525    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    2.5690    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    4.3530    3.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    0.5816    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -2.4165    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -1.3946    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374   -0.1609    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -3.4166   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -3.8718    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -4.0433    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278   -2.6462    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3257   -0.9641    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298   -1.1866    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944   -1.4356   -2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.4816   -3.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    2.4944   -3.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    3.0570    3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    3.2831    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5053    2.6429    0.3885 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
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 25 14  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
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 15 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,2',4',alpha-Tetrahydroxy-3,5'-diprenyldihydrochalcone	HMDB
Kanzonol y	HMDB

Chemical Formula

C₂₅H₃₀O₅

Average Molecular Weight

410.5027

Monoisotopic Molecular Weight

410.20932407

IUPAC Name

1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one

Traditional Name

1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one

CAS Registry Number

184584-87-0

SMILES

CC(C)=CCC1=CC(C(=O)C(O)CC2=CC(CC=C(C)C)=C(O)C=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3

InChI Key

DKIYWPRXYDNQFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Phenylketone
Benzoyl
Resorcinol
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Acyloin
Monocyclic benzene moiety
Alpha-hydroxy ketone
Vinylogous acid
Secondary alcohol
Ketone
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031361)

Cellular substructure

Membrane (HMDB: HMDB0031361)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031361)

Source

Endogenous

Endogenous (HMDB: HMDB0031361)

Plant

Plant (HMDB: HMDB0031361)

Exogenous

Food

Food (HMDB: HMDB0031361)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

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	0.0044 g/L	ALOGPS
logP	3.96	ALOGPS
logP	6.14	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.59	ChemAxon
pKa (Strongest Basic)	-3.6	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	8	ChemAxon
Refractivity	121.7 m³·mol⁻¹	ChemAxon
Polarizability	45.23 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
DarkChem	[M+H]+	201.859	31661259
DarkChem	[M-H]-	199.376	31661259
DeepCCS	[M+H]+	197.365	30932474
DeepCCS	[M-H]-	195.007	30932474
DeepCCS	[M-2H]-	229.128	30932474
DeepCCS	[M+Na]+	204.34	30932474
AllCCS	[M+H]+	206.1	32859911
AllCCS	[M+H-H2O]+	203.4	32859911
AllCCS	[M+NH4]+	208.6	32859911
AllCCS	[M+Na]+	209.3	32859911
AllCCS	[M-H]-	200.7	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	202.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Kanzonol Y	CC(C)=CCC1=CC(C(=O)C(O)CC2=CC(CC=C(C)C)=C(O)C=C2)=C(O)C=C1O	5097.1	Standard polar	33892256
(R)-Kanzonol Y	CC(C)=CCC1=CC(C(=O)C(O)CC2=CC(CC=C(C)C)=C(O)C=C2)=C(O)C=C1O	3261.7	Standard non polar	33892256
(R)-Kanzonol Y	CC(C)=CCC1=CC(C(=O)C(O)CC2=CC(CC=C(C)C)=C(O)C=C2)=C(O)C=C1O	3472.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Kanzonol Y,1TMS,isomer #1	CC(C)=CCC1=CC(CC(O[Si](C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O)C=C2O)=CC=C1O	3393.5	Semi standard non polar	33892256
(R)-Kanzonol Y,1TMS,isomer #2	CC(C)=CCC1=CC(C(=O)C(O)CC2=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C2)=C(O)C=C1O	3414.0	Semi standard non polar	33892256
(R)-Kanzonol Y,1TMS,isomer #3	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O)C=C2O[Si](C)(C)C)=CC=C1O	3433.7	Semi standard non polar	33892256
(R)-Kanzonol Y,1TMS,isomer #4	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C=C2O)=CC=C1O	3387.0	Semi standard non polar	33892256
(R)-Kanzonol Y,2TMS,isomer #1	CC(C)=CCC1=CC(CC(O[Si](C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C=C2O)=CC=C1O	3252.8	Semi standard non polar	33892256
(R)-Kanzonol Y,2TMS,isomer #2	CC(C)=CCC1=CC(CC(O[Si](C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O)C=C2O[Si](C)(C)C)=CC=C1O	3315.7	Semi standard non polar	33892256
(R)-Kanzonol Y,2TMS,isomer #3	CC(C)=CCC1=CC(C(=O)C(CC2=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C2)O[Si](C)(C)C)=C(O)C=C1O	3269.6	Semi standard non polar	33892256
(R)-Kanzonol Y,2TMS,isomer #4	CC(C)=CCC1=CC(C(=O)C(O)CC2=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C2)=C(O[Si](C)(C)C)C=C1O	3337.3	Semi standard non polar	33892256
(R)-Kanzonol Y,2TMS,isomer #5	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C	3293.5	Semi standard non polar	33892256
(R)-Kanzonol Y,2TMS,isomer #6	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O	3302.2	Semi standard non polar	33892256
(R)-Kanzonol Y,3TMS,isomer #1	CC(C)=CCC1=CC(CC(O[Si](C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O	3263.2	Semi standard non polar	33892256
(R)-Kanzonol Y,3TMS,isomer #2	CC(C)=CCC1=CC(CC(O[Si](C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C	3284.8	Semi standard non polar	33892256
(R)-Kanzonol Y,3TMS,isomer #3	CC(C)=CCC1=CC(C(=O)C(CC2=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C2)O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O	3288.2	Semi standard non polar	33892256
(R)-Kanzonol Y,3TMS,isomer #4	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3320.4	Semi standard non polar	33892256
(R)-Kanzonol Y,4TMS,isomer #1	CC(C)=CCC1=CC(CC(O[Si](C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3329.8	Semi standard non polar	33892256
(R)-Kanzonol Y,1TBDMS,isomer #1	CC(C)=CCC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O)C=C2O)=CC=C1O	3685.3	Semi standard non polar	33892256
(R)-Kanzonol Y,1TBDMS,isomer #2	CC(C)=CCC1=CC(C(=O)C(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2)=C(O)C=C1O	3701.2	Semi standard non polar	33892256
(R)-Kanzonol Y,1TBDMS,isomer #3	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3728.9	Semi standard non polar	33892256
(R)-Kanzonol Y,1TBDMS,isomer #4	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O	3687.8	Semi standard non polar	33892256
(R)-Kanzonol Y,2TBDMS,isomer #1	CC(C)=CCC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O	3809.4	Semi standard non polar	33892256
(R)-Kanzonol Y,2TBDMS,isomer #2	CC(C)=CCC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3841.9	Semi standard non polar	33892256
(R)-Kanzonol Y,2TBDMS,isomer #3	CC(C)=CCC1=CC(C(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2)O[Si](C)(C)C(C)(C)C)=C(O)C=C1O	3834.3	Semi standard non polar	33892256
(R)-Kanzonol Y,2TBDMS,isomer #4	CC(C)=CCC1=CC(C(=O)C(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3875.8	Semi standard non polar	33892256
(R)-Kanzonol Y,2TBDMS,isomer #5	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3844.6	Semi standard non polar	33892256
(R)-Kanzonol Y,2TBDMS,isomer #6	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3830.7	Semi standard non polar	33892256
(R)-Kanzonol Y,3TBDMS,isomer #1	CC(C)=CCC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3954.3	Semi standard non polar	33892256
(R)-Kanzonol Y,3TBDMS,isomer #2	CC(C)=CCC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3990.3	Semi standard non polar	33892256
(R)-Kanzonol Y,3TBDMS,isomer #3	CC(C)=CCC1=CC(C(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C2)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O	3999.5	Semi standard non polar	33892256
(R)-Kanzonol Y,3TBDMS,isomer #4	CC(C)=CCC1=CC(CC(O)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4016.0	Semi standard non polar	33892256
(R)-Kanzonol Y,4TBDMS,isomer #1	CC(C)=CCC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(=O)C2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4180.1	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 - (R)-Kanzonol Y GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-1954000000-228c9cb7292221bbd04d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Kanzonol Y GC-MS (4 TMS) - 70eV, Positive	splash10-001i-3012009000-088b2b4a8dd331307c03	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Kanzonol Y 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 - (R)-Kanzonol Y 10V, Positive-QTOF	splash10-03di-0539700000-c986488e581dfe4c58c6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 20V, Positive-QTOF	splash10-0a6r-3985100000-6be7c9f2288f35616536	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 40V, Positive-QTOF	splash10-014i-5911000000-508ca620eb5aca157531	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 10V, Negative-QTOF	splash10-0a4i-0150900000-b7b4eac0458d6de6d434	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 20V, Negative-QTOF	splash10-057i-2791200000-56d886c045585ddec761	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 40V, Negative-QTOF	splash10-056r-2910000000-d833c5ed0f72281a6f3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 10V, Positive-QTOF	splash10-08fr-0459500000-43fe9d710b281505f43d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 20V, Positive-QTOF	splash10-052r-1579000000-3ddcd57402cefd333d92	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 40V, Positive-QTOF	splash10-0ap3-5911000000-e1a12c501e91f1744c3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 10V, Negative-QTOF	splash10-0a4i-0000900000-89bcf809903eeca451ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 20V, Negative-QTOF	splash10-0a4i-0943800000-c2124bcc535ef2bc8518	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Kanzonol Y 40V, Negative-QTOF	splash10-0arc-1912000000-1149ffe7ab154a30230a	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

FDB003428

KNApSAcK ID

C00014617

Chemspider ID

35013348

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85088559

PDB ID

Not Available

ChEBI ID

176021

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

(R)-Kanzonol Y → ({1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-oxopropan-2-yl}oxy)sulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

(R)-Kanzonol Y → 3,4,5-trihydroxy-6-(5-hydroxy-4-{2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid	details
(R)-Kanzonol Y → 3,4,5-trihydroxy-6-(5-hydroxy-2-{2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-4-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid	details
(R)-Kanzonol Y → 6-(4-{3-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-oxopropyl}-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

(R)-Kanzonol Y → (4-{3-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-oxopropyl}-2-(3-methylbut-2-en-1-yl)phenyl)oxidanesulfonic acid	details

Showing metabocard for (R)-Kanzonol Y (HMDB0031361)

MOL for HMDB0031361 ((R)-Kanzonol Y)

3D MOL for HMDB0031361 ((R)-Kanzonol Y)

3D SDF for HMDB0031361 ((R)-Kanzonol Y)

3D-SDF for HMDB0031361 ((R)-Kanzonol Y)

PDB for HMDB0031361 ((R)-Kanzonol Y)

3D PDB for HMDB0031361 ((R)-Kanzonol Y)

SMILES for HMDB0031361 ((R)-Kanzonol Y)

INCHI for HMDB0031361 ((R)-Kanzonol Y)

Structure for HMDB0031361 ((R)-Kanzonol Y)

3D Structure for HMDB0031361 ((R)-Kanzonol Y)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions