NP-MRD: Showing NP-Card for methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate (NP0260183)

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Record Information

Version

2.0

Created at

2022-09-08 02:15:59 UTC

Updated at

2022-09-08 02:15:59 UTC

NP-MRD ID

NP0260183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate

Description

Deoxyfunicone belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate was first documented in 2014 (PMID: 24941113). Based on a literature review very few articles have been published on Deoxyfunicone (PMID: 32397523).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204162D          

 26 27  0  0  0  0            999 V2000
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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   -2.8875    0.0000 O   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
    1.4289   -4.1250    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
    2.1434   -5.3625    0.0000 O   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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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   -4.9500    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
    0.0000   -6.6000    0.0000 C   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  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  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  2  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    7.1576   -1.0179    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972   -0.6359    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730   -0.1437    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    0.2084    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.7135    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    1.0424    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    1.5071    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.8487   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.1438   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    1.9435   -2.1994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    0.4987   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -0.9020   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -1.5570   -1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -2.9620   -1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.5763   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -0.9546    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290   -1.6202    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8151   -3.0272    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.4431    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696    1.1737   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    2.6253   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    3.3213   -0.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    3.3221    0.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    4.7190    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    0.3333   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    0.0424   -0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353   -0.2081    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -1.9359    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -1.1928   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -0.7515   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -0.0166    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.8734    2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -3.2944   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -3.3501   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -3.3372   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -2.6407   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -3.4645    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -3.4000   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863   -3.3207    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066    1.0130    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429    5.2542    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    5.0469   -0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241    5.0372    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    0.1984   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  2  0
 19 16  1  0
 16 17  1  0
 17 18  1  0
 16 15  2  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 12 11  2  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8 25  2  0
 25 26  1  0
 26  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 11 20  1  0
  6  8  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 19 40  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 15 36  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
 25 44  1  0
  3 31  1  0
  2 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 32  1  0
M  END


  Mrv1652309082204162D          

 26 27  0  0  0  0            999 V2000
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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   -2.8875    0.0000 O   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
    1.4289   -4.1250    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
    2.1434   -5.3625    0.0000 O   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
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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   -4.9500    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
    0.0000   -6.6000    0.0000 C   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  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  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  2  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(OC)=CC(OC)=C1C(=O)C1=COC(\C=C\C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-5-6-11-8-15(20)14(10-26-11)18(21)17-13(19(22)25-4)7-12(23-2)9-16(17)24-3/h5-10H,1-4H3/b6-5+

> <INCHI_KEY>
TZXWWWSFTQHNBQ-AATRIKPKSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.506058730807965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3,5-dimethoxy-2-{4-oxo-6-[(1E)-prop-1-en-1-yl]-4H-pyran-3-carbonyl}benzoate

> <JCHEM_LOGP>
2.583945700666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.49783801316245

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
96.68529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,5-dimethoxy-2-{4-oxo-6-[(1E)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25    8   26                                                       
CONECT   26   25    4                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₇

Average Mass

358.3460 Da

Monoisotopic Mass

358.10525 Da

IUPAC Name

methyl 3,5-dimethoxy-2-{4-oxo-6-[(1E)-prop-1-en-1-yl]-4H-pyran-3-carbonyl}benzoate

Traditional Name

methyl 3,5-dimethoxy-2-{4-oxo-6-[(1E)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=CC(OC)=C1C(=O)C1=COC(\C=C\C)=CC1=O

InChI Identifier

InChI=1S/C19H18O7/c1-5-6-11-8-15(20)14(10-26-11)18(21)17-13(19(22)25-4)7-12(23-2)9-16(17)24-3/h5-10H,1-4H3/b6-5+

InChI Key

TZXWWWSFTQHNBQ-AATRIKPKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
M-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
M-dimethoxybenzene
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Pyran
Benzenoid
Methyl ester
Heteroaromatic compound
Cyclic ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Aldehyde
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.58	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.69 m³·mol⁻¹	ChemAxon
Polarizability	36.51 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

5293829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918636

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen MJ, Fu YW, Zhou QY: Penifupyrone, a new cytotoxic funicone derivative from the endophytic fungus Penicillium sp. HSZ-43. Nat Prod Res. 2014;28(19):1544-8. doi: 10.1080/14786419.2014.924932. Epub 2014 Jun 18. [PubMed:24941113 ]
Ha TM, Kim DC, Sohn JH, Yim JH, Oh H: Anti-Inflammatory and Protein Tyrosine Phosphatase 1B Inhibitory Metabolites from the Antarctic Marine-Derived Fungal Strain Penicillium glabrum SF-7123. Mar Drugs. 2020 May 9;18(5):247. doi: 10.3390/md18050247. [PubMed:32397523 ]
LOTUS database [Link]

Showing NP-Card for methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate (NP0260183)

MOL for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

3D MOL for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

3D SDF for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

3D-SDF for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

PDB for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

3D PDB for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

SMILES for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

INCHI for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

Structure for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)

3D Structure for NP0260183 (methyl 3,5-dimethoxy-2-{4-oxo-6-[(1e)-prop-1-en-1-yl]pyran-3-carbonyl}benzoate)