NP-MRD: Showing NP-Card for methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate (NP0297843)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 08:33:55 UTC

Updated at

2022-09-10 08:33:55 UTC

NP-MRD ID

NP0297843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate

Description

Methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate is found in Lobaria orientalis. Based on a literature review very few articles have been published on methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102210332D          

 34 36  0  0  0  0            999 V2000
    2.5645    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    0.3071   -4.0690   -3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5967   -3.3928   -2.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -2.1548   -1.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -1.7011   -2.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -1.4531   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -1.9564   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -3.2650   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -1.2412   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.0231    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8683    0.6467    1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    0.1586    1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    0.4790    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    1.7230    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    2.5675    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    3.7950    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    4.7330    2.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    3.9800    1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -0.2258   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525    0.1511   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    0.4788   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    1.7688   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7165   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    2.1318   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    3.5113   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.2366    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    1.6360    0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870   -0.0419    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134   -0.4541    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235   -1.7961    0.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6794   -1.6939    1.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.5250    2.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997   -2.2547    1.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -1.2140    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810   -1.1575    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -5.1338   -3.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -3.5945   -4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -4.0455   -3.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -3.5369   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -4.0452   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -3.2802   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -1.5912    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    0.1017    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -0.8059    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671    0.8859    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    2.0212    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    2.4518    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    5.0103    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    4.2314    3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    5.6311    3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137    2.6061   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    4.2368   -0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.7115   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    3.7051   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    1.0340    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -2.5003    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -3.5997    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.1788    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201   -2.4090    3.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 27  1  0
 27 28  2  0
 28 20  1  0
 20 19  1  0
 19 18  1  0
 18 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 12  9  1  0
  9 10  1  0
 10 11  1  0
  9  8  2  0
  8  6  1  0
  6  7  1  0
  6  5  2  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 28 29  1  0
  5 18  1  0
 25 27  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 29 55  1  6
 13 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
  8 41  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 22 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 26 54  1  0
M  END


  Mrv1652309102210332D          

 34 36  0  0  0  0            999 V2000
    2.5645    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0297843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(=O)C2=C1C(OC1=C(C=CC(C)=O)C(OC)=CC(C)=C1C(=O)OC)=C(O)C(C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O10/c1-10-9-14(30-4)13(8-7-11(2)25)20(15(10)22(28)31-5)33-21-17-16(18(26)12(3)19(21)27)23(29)34-24(17)32-6/h7-9,24,26-27H,1-6H3

> <INCHI_KEY>
TVYLNARNSQHLQF-UHFFFAOYSA-N

> <FORMULA>
C24H24O10

> <MOLECULAR_WEIGHT>
472.446

> <EXACT_MASS>
472.136946973

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64370363980227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate

> <JCHEM_LOGP>
4.715123626666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.713881999706329

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.773191065185339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6565480115062186

> <JCHEM_POLAR_SURFACE_AREA>
137.82000000000002

> <JCHEM_REFRACTIVITY>
121.74549999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.787   9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.121   8.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.787   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.455   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.789   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.361   3.556   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.789   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.986   1.379   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12    5   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoic acid	Generator

Chemical Formula

C₂₄H₂₄O₁₀

Average Mass

472.4460 Da

Monoisotopic Mass

472.13695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1OC(=O)C2=C1C(OC1=C(C=CC(C)=O)C(OC)=CC(C)=C1C(=O)OC)=C(O)C(C)=C2O

InChI Identifier

InChI=1S/C24H24O10/c1-10-9-14(30-4)13(8-7-11(2)25)20(15(10)22(28)31-5)33-21-17-16(18(26)12(3)19(21)27)23(29)34-24(17)32-6/h7-9,24,26-27H,1-6H3

InChI Key

TVYLNARNSQHLQF-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
Lobaria orientalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Dihydroxybenzoic acid
Diaryl ether
Isobenzofuranone
Phthalide
Benzoate ester
Benzofuranone
Isocoumaran
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Benzoyl
Anisole
Toluene
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Methyl ester
Enone
Acryloyl-group
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
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

162815946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate (NP0297843)

MOL for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

3D MOL for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

3D SDF for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

3D-SDF for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

PDB for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

3D PDB for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

SMILES for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

INCHI for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

Structure for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)

3D Structure for NP0297843 (methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-en-1-yl)benzoate)