NP-MRD: Showing NP-Card for Valafolone (NP0054811)

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Record Information

Version

2.0

Created at

2022-04-28 01:02:37 UTC

Updated at

2022-04-28 01:02:37 UTC

NP-MRD ID

NP0054811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Valafolone

Description

Valafolone 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, valafolone is considered to be a flavonoid. Valafolone is found in Polygonum lapathifolium . Based on a literature review very few articles have been published on Valafolone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203022D          

 29 30  0  0  0  0            999 V2000
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    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
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.8579    0.0000    0.0000 O   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
   -1.4289    0.8250    0.0000 O   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    2.4750    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
   -2.8579    3.3000    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -0.1601    4.2028   -1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    2.8562   -2.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    1.8351   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828    1.4588   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496    2.1310   -0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045    0.4434    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    0.0467    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.9135    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -1.4530   -0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8769   -1.4011    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1121   -0.7925    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1466   -1.1101   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919   -1.5830    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -0.1809    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -1.1796    1.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -0.7940    2.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.1389    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.5926    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -1.5359    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.6343    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.0275   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -0.3172   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -1.2945    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -1.5144   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292   -0.7593   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8297    0.2297   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    0.4323   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    1.1633   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    1.6012   -1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1475    4.6775   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    4.2470   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    4.7877   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    1.8905   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -2.5032    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -1.1673    2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2381    0.2713    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1252   -0.7898   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.6543   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929   -2.2061   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182   -2.5848    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2517   -1.1101    0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146   -1.8193    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.4999    3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    0.1238    2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.6072    3.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.4568    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.7626   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -1.9179    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1382   -2.2995    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5074   -0.9527   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381    0.8226   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    1.2199   -2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    2.3101   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 28  2  0
 28 29  1  0
 28 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 14  2  0
 14 15  1  0
 15 16  1  0
 14  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6  4  2  0
  4  5  1  0
  4  3  1  0
 27 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 53  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
  5 33  1  0
M  END


  Mrv1652304282203022D          

 29 30  0  0  0  0            999 V2000
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    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
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.8579    0.0000    0.0000 O   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
   -1.4289    0.8250    0.0000 O   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    2.4750    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
   -2.8579    3.3000    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(C(=O)\C=C\C2=CC=CC=C2)=C(OC)C(OC(=O)CC(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-13(2)12-16(24)29-22-19(26)21(28-4)18(25)17(20(22)27-3)15(23)11-10-14-8-6-5-7-9-14/h5-11,13,25-26H,12H2,1-4H3/b11-10+

> <INCHI_KEY>
YABVHCBUBNHULG-ZHACJKMWSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.21216643680274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-3,6-dimethoxy-5-[(2E)-3-phenylprop-2-enoyl]phenyl 3-methylbutanoate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.3072367169999985

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.168201327293342

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.91965336270089

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9028868643141204

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
108.67410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valafolone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   14                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   12   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

2,4-dihydroxy-3,6-dimethoxy-5-[(2E)-3-phenylprop-2-enoyl]phenyl 3-methylbutanoate

Traditional Name

valafolone

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(C(=O)\C=C\C2=CC=CC=C2)=C(OC)C(OC(=O)CC(C)C)=C1O

InChI Identifier

InChI=1S/C22H24O7/c1-13(2)12-16(24)29-22-19(26)21(28-4)18(25)17(20(22)27-3)15(23)11-10-14-8-6-5-7-9-14/h5-11,13,25-26H,12H2,1-4H3/b11-10+

InChI Key

YABVHCBUBNHULG-ZHACJKMWSA-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
Persicaria lapathifolia	Plant	KNApSAcK

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
Cinnamic acid or derivatives
Methoxyphenol
Phenol ester
P-dimethoxybenzene
Dimethoxybenzene
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Methoxybenzene
Aryl ketone
Phenol
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120358 )

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	4	ALOGPS
logP	5.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.67 m³·mol⁻¹	ChemAxon
Polarizability	42.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007119

Chemspider ID

24846023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14630598

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Valafolone (NP0054811)

MOL for NP0054811 (Valafolone)

3D MOL for NP0054811 (Valafolone)

3D SDF for NP0054811 (Valafolone)

3D-SDF for NP0054811 (Valafolone)

PDB for NP0054811 (Valafolone)

3D PDB for NP0054811 (Valafolone)

SMILES for NP0054811 (Valafolone)

INCHI for NP0054811 (Valafolone)

Structure for NP0054811 (Valafolone)

3D Structure for NP0054811 (Valafolone)