NP-MRD: Showing NP-Card for ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate (NP0012489)

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Record Information

Version

2.0

Created at

2021-01-05 21:52:04 UTC

Updated at

2021-07-15 17:11:54 UTC

NP-MRD ID

NP0012489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate

Provided By

NPAtlas

Description

ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate is found in Dolichousnea longissima and Usnea longissima. Based on a literature review very few articles have been published on ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

 72 75  0  0  0  0            999 V2000
   -1.1320    6.6719    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    5.6448    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9063    4.4856    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    3.4616   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    3.6044   -1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.1837   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1063    1.1034    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    1.4049    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.2364    0.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9199   -0.0816    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.4742   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.1771    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.4314   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -1.1111   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -1.3647   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -1.4782   -2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6171   -0.2567   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0017    1.1311    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3832   -0.9194   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -2.4925   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.8221   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4703   -2.8424   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -3.4770   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -4.7939    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4185    0.2581   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.6066   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    6.3632    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7604    1.8748    3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    1.6454    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.9012    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1989   -1.8322   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5194   -6.6153    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -6.0008   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -5.2296    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323   -4.0890   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -1.1320    6.6719    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    5.6448    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  2  0
 32 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 24 10  2  0
 42 26  1  0
 23 12  1  0
 42 31  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  6 48  1  0
  6 49  1  0
  9 50  1  1
 15 51  1  0
 15 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 37 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
 41 72  1  0
M  END


  Mrv1652306242117083D          

 72 75  0  0  0  0            999 V2000
   -1.1320    6.6719    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    5.6448    0.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9063    4.4856    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    3.4616   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    3.6044   -1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.1837   -0.6262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1063    1.1034    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    1.4049    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.2364    0.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9199   -0.0816    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.4742   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.1771    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.4314   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -1.1111   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -1.3647   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -1.4782   -2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -0.0167    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.2567   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    0.6382    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    1.0305    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    0.8864    1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    1.5303    3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.4646    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    0.5263    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    1.1311    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.2260   -0.7771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3832   -0.9194   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -2.4925   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.8221   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -3.3447    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -2.8424   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -3.4770   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -4.7939    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -5.6304    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.3202    0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -2.8315   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -3.3274   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -1.5568   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128   -0.8633   -1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.9811   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.2581   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.6066   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    6.3632    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    7.6670    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    6.8257    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    6.0950   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    5.3386    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    2.3903   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.9402   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.7826    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806   -0.3939   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -2.0536   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   -1.8521   -3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    0.0420   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    1.7007    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    1.4917    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    0.0999    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.8748    3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    1.6454    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.9012    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    0.3646    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -1.8322   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -0.8335   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -0.1190   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -6.6153    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -6.0008   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -5.2296    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323   -4.0890   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -1.1494   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308   -1.1530   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811    0.2244   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.7768   -2.0505 H   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 24 10  2  0  0  0  0
 42 26  1  0  0  0  0
 23 12  1  0  0  0  0
 42 31  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  9 50  1  1  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 18 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 22 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 37 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 41 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(OC(=C2C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])[C@]2(C(=O)OC3=C(C(=O)C([H])([H])[H])C(O[H])=C(C(O[H])=C23)C([H])([H])[H])C([H])([H])[H])=C(C(=O)C([H])([H])[H])C(O[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O12/c1-8-40-16(34)9-15(33)20(26-10(2)17-22(35)11(3)23(36)18(13(5)31)27(17)41-26)30(7)21-25(38)12(4)24(37)19(14(6)32)28(21)42-29(30)39/h20,35-38H,8-9H2,1-7H3/t20-,30-/m1/s1

> <INCHI_KEY>
IQFPDFBETPHDNB-UHFFFAOYSA-N

> <FORMULA>
C30H30O12

> <MOLECULAR_WEIGHT>
582.558

> <EXACT_MASS>
582.173726406

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
60.10488118315419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (4S)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-[(3R)-7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl]-3-oxobutanoate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.886696947666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.748599318894596

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.094292443733056

> <JCHEM_PKA_STRONGEST_BASIC>
-4.946592138381743

> <JCHEM_POLAR_SURFACE_AREA>
197.86999999999998

> <JCHEM_REFRACTIVITY>
147.85000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (4S)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-[(3R)-7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzofuran-3-yl]-3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -1.1320    6.6719    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    5.6448    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    4.4856    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    3.4616   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    3.6044   -1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.1837   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.1034    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    1.4049    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.2364    0.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9199   -0.0816    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.4742   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.1771    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.4314   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -1.1111   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -1.3647   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -1.4782   -2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -0.0167    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.2567   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    0.6382    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    1.0305    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    0.8864    1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    1.5303    3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.4646    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    0.5263    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    1.1311    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.2260   -0.7771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3832   -0.9194   -2.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -2.4925   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.8221   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -3.3447    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -2.8424   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -3.4770   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -4.7939    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -5.6304    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.3202    0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -2.8315   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -3.3274   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -1.5568   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128   -0.8633   -1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.9811   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.2581   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.6066   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    6.3632    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    7.6670    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    6.8257    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    6.0950   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    5.3386    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    2.3903   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.9402   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533   -0.7826    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806   -0.3939   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -2.0536   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   -1.8521   -3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    0.0420   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1101    1.7007    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    1.4917    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    0.0999    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.8748    3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    1.6454    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.9012    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    0.3646    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -1.8322   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -0.8335   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -0.1190   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -6.6153    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -6.0008   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -5.2296    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323   -4.0890   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -1.1494   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308   -1.1530   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811    0.2244   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.7768   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 24 10  2  0
 42 26  1  0
 23 12  1  0
 42 31  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  6 48  1  0
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  9 50  1  1
 15 51  1  0
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 27 62  1  0
 27 63  1  0
 27 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 37 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
 41 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.132   6.672   1.428  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.723   5.645   0.518  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.906   4.486   0.410  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.357   3.462  -0.406  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.453   3.604  -1.003  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.622   2.184  -0.626  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.106   1.103   0.249  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.039   1.405   0.991  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.584  -0.236   0.305  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.920  -0.082   0.429  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.836  -0.474  -0.413  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.032  -0.177   0.005  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.259  -0.431  -0.615  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.305  -1.111  -1.906  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.600  -1.365  -2.544  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.223  -1.478  -2.468  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.394  -0.017   0.032  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.617  -0.257  -0.561  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.312   0.638   1.271  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.615   1.030   1.859  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.088   0.886   1.878  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.038   1.530   3.093  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.957   0.465   1.217  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.609   0.526   1.489  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.002   1.131   2.696  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.863  -1.226  -0.777  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.383  -0.919  -2.137  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.223  -2.493  -0.301  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.978  -2.822  -0.170  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.249  -3.345   0.007  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.470  -2.842  -0.326  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.717  -3.477  -0.163  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.715  -4.794   0.452  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.876  -5.630   0.727  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.586  -5.320   0.809  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.843  -2.832  -0.576  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.105  -3.327  -0.478  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.684  -1.557  -1.147  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.913  -0.863  -1.598  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.456  -0.981  -1.284  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.418   0.258  -1.858  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.293  -1.607  -0.871  0.00  0.00           C+0
HETATM   43  H   UNK     0      -0.171   6.363   1.881  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.046   7.667   0.941  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.855   6.826   2.280  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.785   6.095  -0.516  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.740   5.339   0.804  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.448   2.390  -0.330  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.568   1.940  -1.700  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.853  -0.783   1.265  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.081  -0.394  -2.807  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.269  -2.054  -1.989  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.417  -1.852  -3.543  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.463   0.042  -0.098  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.110   1.701   1.115  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.529   1.492   2.834  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.233   0.100   1.924  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.760   1.875   3.657  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.752   1.645   3.300  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.221   1.901   2.444  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.501   0.365   3.329  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.199  -1.832  -2.507  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.175  -0.834  -2.922  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.395  -0.119  -2.214  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.519  -6.615   1.226  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.389  -6.001  -0.161  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.574  -5.230   1.483  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.532  -4.089  -0.171  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.115  -1.149  -2.652  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.731  -1.153  -0.918  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.781   0.224  -1.540  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.614   0.777  -2.050  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   48   49                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26   50                                             
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   51   52   53                                             
CONECT   16   14                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17   54                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   55   56   57                                             
CONECT   21   19   22   23                                                  
CONECT   22   21   58                                                       
CONECT   23   21   24   12                                                  
CONECT   24   23   25   10                                                  
CONECT   25   24   59   60   61                                             
CONECT   26    9   27   28   42                                             
CONECT   27   26   62   63   64                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   65   66   67                                             
CONECT   35   33                                                            
CONECT   36   32   37   38                                                  
CONECT   37   36   68                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38   69   70   71                                             
CONECT   40   38   41   42                                                  
CONECT   41   40   72                                                       
CONECT   42   40   26   31                                                  
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    9                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   37                                                            
CONECT   69   39                                                            
CONECT   70   39                                                            
CONECT   71   39                                                            
CONECT   72   41                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
   -1.1320    6.6719    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    5.6448    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    4.4856    0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    3.4616   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    3.6044   -1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    2.1837   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.1034    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    1.4049    0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -0.2364    0.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9199   -0.0816    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.4742   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.1771    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.4314   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -1.1111   -1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -1.3647   -2.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -1.4782   -2.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -0.0167    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.2567   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    0.6382    1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    1.0305    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    0.8864    1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    1.5303    3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6092    0.5263    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    1.1311    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -1.2260   -0.7771 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2226   -2.4925   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -2.8221   -0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -3.3447    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703   -2.8424   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -3.4770   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -4.7939    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -5.6304    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -5.3202    0.8086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -2.8315   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -3.3274   -0.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838   -1.5568   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128   -0.8633   -1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4559   -0.9811   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    0.2581   -1.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.6066   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    6.3632    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    7.6670    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    6.8257    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    6.0950   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    5.3386    0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    2.3903   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.9402   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0806   -0.3939   -2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4172   -1.8521   -3.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    0.0420   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5294    1.4917    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327    0.0999    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    1.8748    3.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    1.6454    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.9012    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    0.3646    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -1.8322   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752   -0.8335   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -0.1190   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -6.6153    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -6.0008   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -5.2296    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323   -4.0890   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -1.1494   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7308   -1.1530   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811    0.2244   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.7768   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 13 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
  9 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 24 10  2  0
 42 26  1  0
 23 12  1  0
 42 31  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  6 48  1  0
  6 49  1  0
  9 50  1  1
 15 51  1  0
 15 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 37 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
 41 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoic acid	Generator
Ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoic acid	Generator

Chemical Formula

C₃₀H₃₀O₁₂

Average Mass

582.5580 Da

Monoisotopic Mass

582.17373 Da

IUPAC Name

ethyl (4S)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-[(3R)-7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-3-yl]-3-oxobutanoate

Traditional Name

ethyl (4S)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-1-benzofuran-2-yl)-4-[(3R)-7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-1-benzofuran-3-yl]-3-oxobutanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(=O)C(C1=C(C)C2=C(O1)C(C(C)=O)=C(O)C(C)=C2O)C1(C)C(=O)OC2=C(C(C)=O)C(O)=C(C)C(O)=C12

InChI Identifier

InChI=1S/C30H30O12/c1-8-40-16(34)9-15(33)20(26-10(2)17-22(35)11(3)23(36)18(13(5)31)27(17)41-26)30(7)21-25(38)12(4)24(37)19(14(6)32)28(21)42-29(30)39/h20,35-38H,8-9H2,1-7H3

InChI Key

IQFPDFBETPHDNB-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dolichousnea longissima	LOTUS Database	35616633
Usnea longissima	NPAtlas	24498887

Chemical Taxonomy

Classification

Not classified

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	3.49	ALOGPS
logP	4.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	197.87 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.85 m³·mol⁻¹	ChemAxon
Polarizability	60.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002676

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate (NP0012489)

MOL for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

3D MOL for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

3D SDF for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

3D-SDF for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

PDB for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

3D PDB for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

SMILES for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

INCHI for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

Structure for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)

3D Structure for NP0012489 (ethyl 4-(7-acetyl-4,6-dihydroxy-3,5-dimethyl-2-oxo-2,3-dihydrobenzofuran-3-yl)-4-(7-acetyl-4,6-dihydroxy-3,5-dimethylbenzofuran-2-yl)-3-oxobutanoate)