NP-MRD: Showing NP-Card for 4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate (NP0240792)

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Record Information

Version

2.0

Created at

2022-09-07 00:42:04 UTC

Updated at

2022-09-07 00:42:04 UTC

NP-MRD ID

NP0240792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate

Description

4-[5,7-Bis(acetyloxy)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl acetate belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Based on a literature review very few articles have been published on 4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202422D          

 33 35  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724    2.0625    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -2.8875    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 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
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    5.9149   -0.6017   -2.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522   -0.2057   -1.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.0006   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -0.1660   -1.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    0.0315   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.1595   -1.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4865    1.1690   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    1.6596   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    2.8779   -1.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.7120   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    1.0694   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    2.3524   -1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    3.3930   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0108    4.7306   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    3.1557    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    0.1285   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345    0.4775   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5632   -1.1613   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -2.0973    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7604   -2.3037    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -3.3092    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -1.5843    2.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -1.5438   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -2.9066    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359   -0.5849   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -0.8800   -0.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.4126    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    0.5893    1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    0.3830    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    0.5668    1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825   -0.5174    2.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379   -0.4000    2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6761   -1.6143    2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872   -1.4486   -2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    0.2175   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -0.8927   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.4612   -2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782   -0.7854   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    1.9275   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    1.1529   -3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013    4.7954   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    4.9753   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    5.4743    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -0.0498   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682    1.5491   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039    0.1730    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7246   -2.8652    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813   -4.1247    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847   -3.8314    3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -3.4790   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -2.8781    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -3.4934    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    0.5851    1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    0.8888    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063   -0.1865    2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727   -1.3390    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534    0.4224    3.6333 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 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
  5  6  1  0
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  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 13 15  2  0
 11 16  1  0
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 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 29  3  1  0
 26  6  1  0
 25 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
 27 53  1  0
 28 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
  6 38  1  6
  7 39  1  0
  7 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
M  END


  Mrv1652309072202422D          

 33 35  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    3.5724    2.0625    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -2.8875    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 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
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0240792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1OC(C)=O)C1CC(=O)C2=C(OC(C)=O)C(C)=C(OC(C)=O)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O9/c1-11-22(31-14(4)26)12(2)24-21(23(11)32-15(5)27)17(28)10-19(33-24)16-7-8-18(30-13(3)25)20(9-16)29-6/h7-9,19H,10H2,1-6H3

> <INCHI_KEY>
WMKMGWHZUIENJJ-UHFFFAOYSA-N

> <FORMULA>
C24H24O9

> <MOLECULAR_WEIGHT>
456.447

> <EXACT_MASS>
456.142032353

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.22949887317776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl acetate

> <JCHEM_LOGP>
2.786758451333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.801619091551927

> <JCHEM_PKA_STRONGEST_BASIC>
-4.616270668196793

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
115.2899

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   10   26                                                  
CONECT   26   25    6                                                       
CONECT   27    5   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Value	Source
4-[5,7-Bis(acetyloxy)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-methoxyphenyl acetic acid	Generator

Chemical Formula

C₂₄H₂₄O₉

Average Mass

456.4470 Da

Monoisotopic Mass

456.14203 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1OC(C)=O)C1CC(=O)C2=C(OC(C)=O)C(C)=C(OC(C)=O)C(C)=C2O1

InChI Identifier

InChI=1S/C24H24O9/c1-11-22(31-14(4)26)12(2)24-21(23(11)32-15(5)27)17(28)10-19(33-24)16-7-8-18(30-13(3)25)20(9-16)29-6/h7-9,19H,10H2,1-6H3

InChI Key

WMKMGWHZUIENJJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
Flavanone
Flavan
Chromone
1-benzopyran
Phenol ester
Benzopyran
Chromane
Tricarboxylic acid or derivatives
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

162820297

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate (NP0240792)

MOL for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

3D MOL for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

3D SDF for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

3D-SDF for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

PDB for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

3D PDB for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

SMILES for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

INCHI for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

Structure for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)

3D Structure for NP0240792 (4-[5,7-bis(acetyloxy)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-methoxyphenyl acetate)