NP-MRD: Showing NP-Card for 4'-O-Methylbavachalcone (NP0054766)

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Record Information

Version

2.0

Created at

2022-04-28 01:00:50 UTC

Updated at

2022-04-28 01:00:50 UTC

NP-MRD ID

NP0054766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-O-Methylbavachalcone

Description

4'-O-methylbavachalcone belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position. Thus, 4'-O-methylbavachalcone is considered to be a flavonoid. 4'-O-methylbavachalcone 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. 4'-O-Methylbavachalcone is found in Psoralea corylifolia . 4'-O-Methylbavachalcone was first documented in 2014 (PMID: 23323951). Based on a literature review very few articles have been published on 4'-O-methylbavachalcone (PMID: 26587307).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203002D          

 26 27  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    2.1434   -2.8875    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 50 51  0  0  0  0  0  0  0  0999 V2000
    9.4726    0.3760   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.6420   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343   -0.5595   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4445   -1.5965    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -1.5085    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.3871   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -0.3909   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.5748   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8646   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    2.0751   -1.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    0.2260   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    0.9577   -0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    0.4712   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896    1.3445   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    0.7014   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975    1.1705    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377    2.3835    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5256    0.5328    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -0.7739   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -1.2524    0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -2.5427    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.4998    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -1.0169   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.8369    0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.6370   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911    0.5457   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.8621   -1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942   -0.0307   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    1.1212    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469   -2.4753    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521   -2.3199    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -1.2411    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    1.4268   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    1.9623   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    2.2646   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    1.6468   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5608   -0.1711   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9045    2.1626    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6201    2.6533    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584    3.2064    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8401   -0.0477   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733   -0.2355    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3033    1.2347    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -3.2521    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -2.8046    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -2.5622    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -2.4748    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -2.7177    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466    1.5446   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686    1.3935   -0.9727 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26  3  1  0
 23 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
M  END


  Mrv1652304282203002D          

 26 27  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    2.1434   -2.8875    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(=O)C2=CC(CC=C(C)C)=C(OC)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+

> <INCHI_KEY>
GCEGUTHXMYHGKF-XYOKQWHBSA-N

> <FORMULA>
C22H24O4

> <MOLECULAR_WEIGHT>
352.43

> <EXACT_MASS>
352.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63671738466754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.649984455333334

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.580838463652906

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.073199730108175

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539426158865711

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
106.02709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-O-methylbavachalcone

> <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       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+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  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
2'-Hydroxy-5'-prenyl-4,4'-dimethoxychalcone	ChEBI

Chemical Formula

C₂₂H₂₄O₄

Average Mass

352.4300 Da

Monoisotopic Mass

352.16746 Da

IUPAC Name

(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

Traditional Name

4'-O-methylbavachalcone

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(=O)C2=CC(CC=C(C)C)=C(OC)C=C2O)C=C1

InChI Identifier

InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+

InChI Key

GCEGUTHXMYHGKF-XYOKQWHBSA-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
Cullen corylifolium	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-prenylated chalcones. These are chalcones featuring a C5-isoprenoid unit at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

3-prenylated chalcones

Alternative Parents

Substituents

3-prenylated chalcone
2'-hydroxychalcone
Cinnamylphenol
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Aryl ketone
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aromatic ether (CHEBI:85123 )
phenols (CHEBI:85123 )
chalcones (CHEBI:85123 )
Chalcones and dihydrochalcones (LMPK12120047 )

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	4.69	ALOGPS
logP	5.65	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.03 m³·mol⁻¹	ChemAxon
Polarizability	39.64 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007071

Chemspider ID

24845874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607530

PDB ID

Not Available

ChEBI ID

85123

Good Scents ID

Not Available

References

General References

Kim DW, Seo KH, Curtis-Long MJ, Oh KY, Oh JW, Cho JK, Lee KH, Park KH: Phenolic phytochemical displaying SARS-CoV papain-like protease inhibition from the seeds of Psoralea corylifolia. J Enzyme Inhib Med Chem. 2014 Feb;29(1):59-63. doi: 10.3109/14756366.2012.753591. Epub 2013 Jan 16. [PubMed:23323951 ]
Yan C, Wu Y, Weng Z, Gao Q, Yang G, Chen Z, Cai B, Li W: Development of an HPLC Method for Absolute Quantification and QAMS of Flavonoids Components in Psoralea corylifolia L. J Anal Methods Chem. 2015;2015:792637. doi: 10.1155/2015/792637. Epub 2015 Oct 26. [PubMed:26587307 ]

Showing NP-Card for 4'-O-Methylbavachalcone (NP0054766)

MOL for NP0054766 (4'-O-Methylbavachalcone)

3D MOL for NP0054766 (4'-O-Methylbavachalcone)

3D SDF for NP0054766 (4'-O-Methylbavachalcone)

3D-SDF for NP0054766 (4'-O-Methylbavachalcone)

PDB for NP0054766 (4'-O-Methylbavachalcone)

3D PDB for NP0054766 (4'-O-Methylbavachalcone)

SMILES for NP0054766 (4'-O-Methylbavachalcone)

INCHI for NP0054766 (4'-O-Methylbavachalcone)

Structure for NP0054766 (4'-O-Methylbavachalcone)

3D Structure for NP0054766 (4'-O-Methylbavachalcone)