NP-MRD: Showing NP-Card for Xanthohumol B (NP0043769)

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Record Information

Version

2.0

Created at

2021-06-22 16:43:16 UTC

Updated at

2021-06-22 16:53:18 UTC

NP-MRD ID

NP0043769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xanthohumol B

Description

Xanthohumol B belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, xanthohumol b is considered to be a flavonoid. Xanthohumol B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Xanthohumol B is found in Humulus lupulus. Xanthohumol B was first documented in 1997 (PMID: 9366096). Based on a literature review a small amount of articles have been published on Xanthohumol B (PMID: 10418944) (PMID: 10737704) (PMID: 23947133).

Structure

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


  Mrv1652306222118432D          

 27 29  0  0  0  0            999 V2000
    0.4323   -2.0127    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6 25  1  0  0  0  0
  3 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

NP0043769
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.6183   -1.5864    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.9042    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.4292    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.6541    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -0.2211    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.4516   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    0.6890   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    1.3473   -2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    0.2433   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    0.5237   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.1994   -2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.3005   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.2533    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -0.2927   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.9142    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.9905    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -0.4332    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990   -0.5207    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825    0.1874   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    0.2527   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.9213   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    0.0613   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9606    0.4422   -1.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654    0.1752    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    1.6230    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668   -0.4478    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -0.4894    0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -0.9931    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -2.0034    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.4730    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.1949    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.7619   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.7509   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.7158    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -1.3505    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4696    1.7341    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834    0.0498    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -1.5304    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -0.2378    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  9  3  1  0
 20 14  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END


  Mrv1652306222118432D          

 27 29  0  0  0  0            999 V2000
    0.4323   -2.0127    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6 25  1  0  0  0  0
  3 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2CC(O)C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+

> <INCHI_KEY>
GUQGMEWOCKDLDE-RMKNXTFCSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.3958

> <EXACT_MASS>
370.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66991977346673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.7245573916666666

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.043975345178815

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.341817914200762

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3326512486799613

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
102.09429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthohumol B

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043769
     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.6183   -1.5864    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.9042    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.4292    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.6541    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -0.2211    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.4516   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    0.6890   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    1.3473   -2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    0.2433   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    0.5237   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.1994   -2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.3005   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.2533    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -0.2927   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.9142    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.9905    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -0.4332    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990   -0.5207    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825    0.1874   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    0.2527   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.9213   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    0.0613   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9606    0.4422   -1.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654    0.1752    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    1.6230    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668   -0.4478    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -0.4894    0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -0.9931    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -2.0034    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.4730    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.1949    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.7619   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.7509   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.7158    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -1.3505    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -1.4877    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4970    0.2166    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    0.6207   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    0.7606   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    0.9316   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582    1.9559   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.0058   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565   -0.2752   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.9417    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    2.2630   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    1.7341    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834    0.0498    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -1.5304    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -0.2378    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  9  3  1  0
 20 14  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   27                                             
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2                                                       
CONECT   12    8   13                                                       
CONECT   13   12                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25    6                                                            
CONECT   26    3                                                            
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    NP0043769
HETATM    1  C1  UNL     1       0.618  -1.586   2.469  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.852  -0.904   1.271  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.178  -0.429   0.501  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.484  -0.654   0.962  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.587  -0.221   0.269  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.434   0.452  -0.908  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.159   0.689  -1.389  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.074   1.347  -2.537  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.006   0.243  -0.677  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.288   0.524  -1.233  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.163   1.199  -2.400  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.627   0.301  -0.917  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.335  -0.253   0.006  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.819  -0.293  -0.005  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.496  -0.914   1.038  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.868  -0.991   1.097  1.00  0.00           C  
HETATM   17  C14 UNL     1       7.627  -0.433   0.088  1.00  0.00           C  
HETATM   18  O4  UNL     1       8.999  -0.521   0.166  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.982   0.187  -0.955  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.586   0.253  -0.993  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.640   0.921  -1.658  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.822   0.061  -1.297  1.00  0.00           C  
HETATM   23  O5  UNL     1      -5.961   0.442  -1.962  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.965   0.175   0.223  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.949   1.623   0.658  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.267  -0.448   0.683  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.862  -0.489   0.804  1.00  0.00           O  
HETATM   28  H1  UNL     1      -0.007  -0.993   3.179  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.514  -2.003   2.933  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.031  -2.473   2.206  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.592  -1.195   1.908  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.716   1.762  -3.277  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.336   0.751  -1.738  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.871  -0.716   0.834  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.866  -1.350   1.829  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.335  -1.488   1.935  1.00  0.00           H  
HETATM   37  H10 UNL     1       9.497   0.217   0.636  1.00  0.00           H  
HETATM   38  H11 UNL     1       7.581   0.621  -1.739  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.174   0.761  -1.853  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.448   0.932  -2.755  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.858   1.956  -1.361  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.531  -1.006  -1.481  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.356  -0.275  -2.535  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.872   1.942   0.771  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.441   2.263  -0.105  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.470   1.734   1.625  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.083   0.050   0.108  1.00  0.00           H  
HETATM   48  H21 UNL     1      -6.309  -1.530   0.478  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.346  -0.238   1.772  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   31
CONECT    5    6    6   27
CONECT    6    7   21
CONECT    7    8    9    9
CONECT    8   32
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   15   20
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   19
CONECT   18   37
CONECT   19   20   20   38
CONECT   20   39
CONECT   21   22   40   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   26   27
CONECT   25   44   45   46
CONECT   26   47   48   49
END

NP0043769
     RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
    0.6183   -1.5864    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.9042    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -0.4292    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.6541    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -0.2211    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.4516   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    0.6890   -1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    1.3473   -2.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    0.2433   -0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    0.5237   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.1994   -2.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.3005   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -0.2533    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -0.2927   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961   -0.9142    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -0.9905    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -0.4332    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990   -0.5207    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9825    0.1874   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    0.2527   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.9213   -1.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8224    0.0613   -1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9606    0.4422   -1.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654    0.1752    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    1.6230    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2668   -0.4478    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -0.4894    0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -0.9931    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -2.0034    2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -2.4730    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.1949    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.7619   -3.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    0.7509   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712   -0.7158    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663   -1.3505    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -1.4877    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4970    0.2166    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    0.6207   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745    0.7606   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    0.9316   -2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582    1.9559   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5312   -1.0058   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3565   -0.2752   -2.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.9417    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    2.2630   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    1.7341    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0834    0.0498    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090   -1.5304    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456   -0.2378    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  9  3  1  0
 20 14  1  0
 27  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol

Synonyms

Value	Source
Dehydrocycloxanthohumol hydrate	ChEBI
rac-(e)-1-(3,5-Dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one	ChEBI
rac-6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxy-6'-methoxychalcone	ChEBI
rac-6-[3,4-Dihydro-3,5-dihydroxy-7-methoxy-2,2-dimethyl-2H-benzo[b]pyrano]-3-(4-hydroxyphenyl)-2-propen-1-one	ChEBI
Dehydrocycloxanthohumol hydric acid	Generator
6'',6''-Dimethyl-5''-hydroxy-4'',5''-dihydropyrano[2'',3'':4',3']-4,2'-dihydroxy-6'-methoxychalcone	HMDB

Chemical Formula

C₂₁H₂₂O₆

Average Mass

370.3958 Da

Monoisotopic Mass

370.14164 Da

IUPAC Name

(2E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

xanthohumol B

CAS Registry Number

Not Available

SMILES

COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2CC(O)C(C)(C)OC2=C1

InChI Identifier

InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+

InChI Key

GUQGMEWOCKDLDE-RMKNXTFCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Humulus lupulus	Linigton's dataset	9366096

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone 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'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Hydroxycinnamic acid or derivatives
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Anisole
Styrene
Aryl ketone
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Enone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:66334 )
polyphenol (CHEBI:66334 )
chalcones (CHEBI:66334 )
Chalcones and dihydrochalcones (LMPK12120299 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	3.72	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.09 m³·mol⁻¹	ChemAxon
Polarizability	39.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034867

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013439

KNApSAcK ID

C00014478

Chemspider ID

7975271

KEGG Compound ID

Not Available

BioCyc ID

CPD-7127

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9799506

PDB ID

Not Available

ChEBI ID

66334

Good Scents ID

rw1846021

References

General References

Tabata N, Ito M, Tomoda H, Omura S: Xanthohumols, diacylglycerol acyltransferase inhibitors, from Humulus lupulus. Phytochemistry. 1997 Oct;46(4):683-7. doi: 10.1016/s0031-9422(97)00157-x. [PubMed:9366096 ]
Miranda CL, Stevens JF, Helmrich A, Henderson MC, Rodriguez RJ, Yang YH, Deinzer ML, Barnes DW, Buhler DR: Antiproliferative and cytotoxic effects of prenylated flavonoids from hops (Humulus lupulus) in human cancer cell lines. Food Chem Toxicol. 1999 Apr;37(4):271-85. doi: 10.1016/s0278-6915(99)00019-8. [PubMed:10418944 ]
Miranda CL, Aponso GL, Stevens JF, Deinzer ML, Buhler DR: Prenylated chalcones and flavanones as inducers of quinone reductase in mouse Hepa 1c1c7 cells. Cancer Lett. 2000 Feb 28;149(1-2):21-9. doi: 10.1016/s0304-3835(99)00328-6. [PubMed:10737704 ]
Zhang WK, Wang SB, Fu CY, Li P, Xu JK: [Flavonoids from Humulus lupulus]. Zhongguo Zhong Yao Za Zhi. 2013 May;38(10):1539-42. [PubMed:23947133 ]

Showing NP-Card for Xanthohumol B (NP0043769)

MOL for NP0043769 (Xanthohumol B)

3D MOL for NP0043769 (Xanthohumol B)

3D SDF for NP0043769 (Xanthohumol B)

3D-SDF for NP0043769 (Xanthohumol B)

PDB for NP0043769 (Xanthohumol B)

3D PDB for NP0043769 (Xanthohumol B)

SMILES for NP0043769 (Xanthohumol B)

INCHI for NP0043769 (Xanthohumol B)

Structure for NP0043769 (Xanthohumol B)

3D Structure for NP0043769 (Xanthohumol B)