NP-MRD: Showing NP-Card for Kuwanol D (NP0054827)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 01:03:18 UTC

Updated at

2022-04-28 01:03:19 UTC

NP-MRD ID

NP0054827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuwanol D

Description

Kuwanol D 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, kuwanol D is considered to be a flavonoid lipid molecule. Kuwanol D is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Kuwanol D has been detected, but not quantified in, fruits. Kuwanol D is found in Morus alba and Morus lhou. This could make kuwanol D a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307302D          

 30 31  0  0  0  0            999 V2000
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    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
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  5  2  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  2  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25 14  1  0  0  0  0
 25 21  2  0  0  0  0
 26 20  1  0  0  0  0
 27 22  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

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -7.3565    0.3639   -2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772   -0.2503   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8534   -0.6048    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -0.4765   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249   -1.0745    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.1999    1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    0.1073    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   -1.0383    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    1.3452    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    1.9114   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    1.0901   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    1.0185   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    0.2841   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.1626   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.7340    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    0.8068    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    1.5988    2.6160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    0.3215    1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887    0.6826    2.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937    0.2472    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016   -0.5721    1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1296   -1.0218    1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907   -0.9465    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -0.4983    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -0.9462   -0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.3801   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -1.1508   -2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.3310   -2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.4082   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    0.4644   -2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    1.4060   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513   -0.2288   -2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480    0.4291   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8696   -1.6819    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6200    0.0203    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8900   -0.3259    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -0.2197   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -1.2258    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -2.0829    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417   -0.7694    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398    0.7155    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.4493   -0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659   -1.9103    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090   -0.9254    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    2.0912    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    2.6423    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    2.6021   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529    1.5643    0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -0.4400   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.3508    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296    1.3195    3.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9591    0.5390    3.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685   -1.8924    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696   -1.5910   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -1.5402   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -1.6564   -3.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.8693   -3.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -0.0360   -3.5193 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  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 24  2  0
 24 25  1  0
 24 23  1  0
 23 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 13 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 11  1  0
 19 18  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
  6 40  1  0
  6 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 25 55  1  0
 23 54  1  0
 22 53  1  0
 20 52  1  0
 19 51  1  0
 27 56  1  0
 28 57  1  0
 30 58  1  0
M  END


  Mrv0541 05061307302D          

 30 31  0  0  0  0            999 V2000
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    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
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  5  2  0  0  0  0
 17  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  2  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 19  2  0  0  0  0
 25 14  1  0  0  0  0
 25 21  2  0  0  0  0
 26 20  1  0  0  0  0
 27 22  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>
NP0054827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-8-18-13-19(24(29)15-23(18)28)9-12-22(27)21-11-10-20(26)14-25(21)30/h5,7,9-15,26,28-30H,4,6,8H2,1-3H3/b12-9+,17-7+

> <INCHI_KEY>
ARIUOJMONLRTJR-NNVJOTTFSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.757661677872576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxyphenyl)-3-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
6.714345296666667

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.52904399955483

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.713555454777021

> <JCHEM_PKA_STRONGEST_BASIC>
-5.917857103687411

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
122.84599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kuwanol D

> <JCHEM_VEBER_RULE>
0

$$$$

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     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   6.160   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  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336  16.170   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5    6                                                       
CONECT    5    4   16                                                       
CONECT    6    4   17                                                       
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9   12   19                                                       
CONECT   10   11   20                                                       
CONECT   11   10   21                                                       
CONECT   12    9   22                                                       
CONECT   13   18   19                                                       
CONECT   14   20   25                                                       
CONECT   15   23   24                                                       
CONECT   16    1    2    5                                                  
CONECT   17    3    6    7                                                  
CONECT   18    8   13   23                                                  
CONECT   19    9   13   24                                                  
CONECT   20   10   14   26                                                  
CONECT   21   11   22   25                                                  
CONECT   22   12   21   27                                                  
CONECT   23   15   18   28                                                  
CONECT   24   15   19   29                                                  
CONECT   25   14   21   30                                                  
CONECT   26   20                                                            
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

View in JSmol

Synonyms

Value	Source
5-Geranyl-2,2',4,4'-tetrahydroxychalcone	HMDB

Chemical Formula

C₂₅H₂₈O₅

Average Mass

408.4868 Da

Monoisotopic Mass

408.19367 Da

IUPAC Name

(2E)-1-(2,4-dihydroxyphenyl)-3-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one

Traditional Name

kuwanol D

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C(O)C=C1O

InChI Identifier

InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-8-18-13-19(24(29)15-23(18)28)9-12-22(27)21-11-10-20(26)14-25(21)30/h5,7,9-15,26,28-30H,4,6,8H2,1-3H3/b12-9+,17-7+

InChI Key

ARIUOJMONLRTJR-NNVJOTTFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus alba	Plant	KNApSAcK
Morus lhou	LOTUS Database	35616633

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
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Benzoyl
Resorcinol
Styrene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Enone
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120120 )

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	5.09	ALOGPS
logP	6.71	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	-5.9	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	122.85 m³·mol⁻¹	ChemAxon
Polarizability	45.76 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

External Links

HMDB ID

HMDB0034017

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012255

KNApSAcK ID

C00007137

Chemspider ID

10400593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14539881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kuwanol D (NP0054827)

MOL for NP0054827 (Kuwanol D)

3D MOL for NP0054827 (Kuwanol D)

3D SDF for NP0054827 (Kuwanol D)

3D-SDF for NP0054827 (Kuwanol D)

PDB for NP0054827 (Kuwanol D)

3D PDB for NP0054827 (Kuwanol D)

SMILES for NP0054827 (Kuwanol D)

INCHI for NP0054827 (Kuwanol D)

Structure for NP0054827 (Kuwanol D)

3D Structure for NP0054827 (Kuwanol D)