NP-MRD: Showing NP-Card for methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate (NP0171977)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-03 08:43:18 UTC

Updated at

2022-09-03 08:43:18 UTC

NP-MRD ID

NP0171977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate

Description

Methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate is found in Helichrysum asperum. Based on a literature review very few articles have been published on methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210432D          

 25 26  0  0  0  0            999 V2000
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    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
   -1.4289   -5.7750    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
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    2.1434   -5.3625    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
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
    0.7145   -7.0125    0.0000 C   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
    0.0000   -6.6000    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 10 25  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    8.1207    0.7607   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722    0.7687   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388   -0.1740    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -1.2576    0.3796 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    0.1173    0.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8462   -0.3376   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.4763    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.1494    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -0.6881    0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -0.4290    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    0.4443    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    0.7383    1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    1.6271    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.1670    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8125    0.6600    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    1.9014    1.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    0.2558    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421   -0.5102   -0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9008   -0.8217   -1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922   -0.3899   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4906    0.3942    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696    0.7079    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.7100   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576   -1.3486   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.0053   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7107    1.3334    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -0.2072   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2655    1.3604   -1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    1.2529    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796    0.3622   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -0.2985   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -1.3519   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -0.2498    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328   -1.6137    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -0.4211    2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    0.9870    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    0.9056    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    2.0438    3.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -0.8612   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1278   -1.4554   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9144   -0.6433   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2633    0.7672    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904    1.3148    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742   -1.7775   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.6927   -1.1086 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 23 25  2  0
 25 10  1  0
 22 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 13 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv1652309032210432D          

 25 26  0  0  0  0            999 V2000
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    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
   -1.4289   -5.7750    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
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
    2.1434   -5.3625    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
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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
    0.7145   -7.0125    0.0000 C   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
    0.0000   -6.6000    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)CCOC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-12(19(23)24-2)8-9-25-14-10-15(20)17(16(21)11-14)18(22)13-6-4-3-5-7-13/h3-7,10-12,20-21H,8-9H2,1-2H3

> <INCHI_KEY>
QMEQINAPGYOEBA-UHFFFAOYSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.02170997117699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.660334528333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.226668088723178

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.921332681900532

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871558653584475

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
91.94110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002 -10.780   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   10                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoic acid	Generator

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate

Traditional Name

methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)CCOC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C19H20O6/c1-12(19(23)24-2)8-9-25-14-10-15(20)17(16(21)11-14)18(22)13-6-4-3-5-7-13/h3-7,10-12,20-21H,8-9H2,1-2H3

InChI Key

QMEQINAPGYOEBA-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Helichrysum asperum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Phenoxy compound
Benzoyl
Aryl ketone
Phenol ether
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Fatty acyl
Vinylogous acid
Methyl ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.59	ALOGPS
logP	4.66	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.92	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.94 m³·mol⁻¹	ChemAxon
Polarizability	36.02 Å³	ChemAxon
Number of Rings	2	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14282621

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate (NP0171977)

MOL for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

3D MOL for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

3D SDF for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

3D-SDF for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

PDB for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

3D PDB for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

SMILES for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

INCHI for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

Structure for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)

3D Structure for NP0171977 (methyl 4-(4-benzoyl-3,5-dihydroxyphenoxy)-2-methylbutanoate)