NP-MRD: Showing NP-Card for 2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one (NP0308948)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-11 03:08:41 UTC

Updated at

2022-09-11 03:08:41 UTC

NP-MRD ID

NP0308948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one

Description

Licoagrone belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Licoagrone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Licoagrone has been detected, but not quantified in, herbs and spices and tea. 2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one is found in Glycyrrhiza glabra. This could make licoagrone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307142D          

 55 60  0  0  0  0            999 V2000
    0.9335   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -3.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -2.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -4.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -4.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -4.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -5.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    4.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    5.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    4.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 38  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 55  2  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 49  1  0  0  0  0
 46 47  1  0  0  0  0
 46 54  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -1.4067   -7.0867   -4.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077   -6.2852   -4.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8772   -6.4200   -4.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -5.4971   -3.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -4.6553   -2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506   -3.2120   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.6754   -1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -1.3166   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -0.8049    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797   -1.6767    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    0.6059    0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0292    1.1629    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    2.2805   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    2.8684   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    3.9664   -1.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    2.3519    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.9500    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.2749    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    0.6645    1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.4257    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -1.3911    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -1.4273    1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -2.5682    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -3.3191    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -4.4695    2.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772   -4.8925    2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092   -4.1245    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6699   -4.5834    0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -2.9742    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.1280   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -0.9437    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453   -0.5717    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611    0.6873    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -1.3347   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -2.5827    2.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -2.9427    3.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.4045   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171    2.4205    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    3.6043   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098    4.4530    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    5.6177    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008    4.2092    2.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    5.0987    3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    6.3103    3.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920    7.5103    3.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8029    7.6689    2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    8.7442    3.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680    3.0200    2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    2.1774    1.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    0.8903    1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    0.2158    2.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224   -0.5876   -2.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -1.1274   -3.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -2.4528   -3.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -2.9946   -4.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540   -7.8728   -5.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -6.4411   -5.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381   -7.5866   -4.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140   -7.2460   -5.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -5.5246   -5.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -6.6908   -4.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -5.4413   -2.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047   -4.8019   -3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -5.0375   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740   -3.3140   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    2.6847   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513    4.3156   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    2.6654    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    0.8419    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.5802    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -5.0600    3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   -5.8129    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1411   -4.1017   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -2.6806   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.6991   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -0.2592    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    0.7991    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904    0.4826    1.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    1.5589    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -2.0806   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678   -1.8547   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060   -0.6660   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    3.8190   -1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487    5.8271   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    4.5470    4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    5.3666    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    6.2345    3.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0532    8.7729    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4699    7.2079    3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0416    7.3373    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    8.6217    4.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773    9.5843    3.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    9.0427    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.8276    3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.4575   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.5205   -4.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -2.4087   -5.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0
 45 47  1  0
 45 44  2  3
 44 43  1  0
 43 42  1  0
 42 48  2  0
 48 49  1  0
 49 38  2  0
 38 37  1  0
 37 11  1  0
 11  9  1  6
  9 10  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  6 54  2  0
 54 55  1  0
 54 53  1  0
 53 52  2  0
 11 50  1  0
 50 51  2  0
 11 12  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 24 35  1  0
 35 36  2  0
 19 18  2  0
 18 16  1  0
 16 17  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 50 49  1  0
 13 12  2  0
 52  8  1  0
 35 21  1  0
 29 23  1  0
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 44 87  1  0
 43 85  1  0
 43 86  1  0
 48 94  1  0
  7 65  1  0
  5 63  1  0
  5 64  1  0
  4 62  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  3 59  1  0
  3 60  1  0
  3 61  1  0
 55 97  1  0
 53 96  1  0
 52 95  1  0
 20 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 18 69  1  0
 17 68  1  0
 15 67  1  0
 13 66  1  0
 39 83  1  0
 41 84  1  0
M  END


  Mrv0541 05061307142D          

 55 60  0  0  0  0            999 V2000
    0.9335   -4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -4.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -3.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -2.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -4.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -4.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5493   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -4.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -5.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.6454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5564   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    0.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    2.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882    3.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152    3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    4.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367    5.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    4.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506    0.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 38  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 55  2  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 49  1  0  0  0  0
 46 47  1  0  0  0  0
 46 54  1  0  0  0  0
 47 48  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308948

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC2=C(OC(C(=O)C3=CC(CC=C(C)C)=C(O)C=C3)(C2=O)C2=C(\C=C3/OC4=C(C=CC(O)=C4CC=C(C)C)C3=O)C=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-

> <INCHI_KEY>
MEJLVLSNRYLDSG-MDCVPAOJSA-N

> <FORMULA>
C45H42O10

> <MOLECULAR_WEIGHT>
742.809

> <EXACT_MASS>
742.277797564

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
79.71843342710665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
9.520442110666668

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.426923304372866

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.95770338021797

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901842866018836

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
214.36060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.743  -7.982   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.236  -8.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.794  -7.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.318  -5.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.188  -5.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.218  -6.517   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.088  -4.359   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.058  -3.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.349  -3.841   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.301  -7.478   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.776  -8.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.283  -9.263   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.759 -10.727   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.313  -8.118   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.240  -9.767   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.683  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.378  -1.709   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.843  -1.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.987  -2.263   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.452  -1.787   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.772  -0.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.627   0.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.163   0.273   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.237   0.195   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.596  -2.818   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.019   2.074   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.019   0.534   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.685  -0.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.351   0.534   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.351   2.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.685   2.844   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.352   2.844   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.352   4.384   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.686   5.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.686   6.694   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.020   4.384   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.352  -0.236   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.113   0.058   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.018   1.304   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.113   2.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.589   4.014   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.163   2.334   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.244   3.872   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.616   4.571   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.696   6.109   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.405   6.948   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.033   6.249   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.952   4.711   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.068   6.808   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.149   8.346   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.521   9.045   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.813   8.207   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.602  10.583   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.485   8.486   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.454   1.496   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    5    8   16                                                  
CONECT   10    3   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2                                                            
CONECT   16    9                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   18   22   39                                                  
CONECT   24   21                                                            
CONECT   25   20                                                            
CONECT   26   27   31   32                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   40                                                  
CONECT   31   26   30                                                       
CONECT   32   26   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   27                                                            
CONECT   38   29   39                                                       
CONECT   39   23   38   40   42                                             
CONECT   40   30   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39   43   55                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   43   47                                                       
CONECT   49   45   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   46                                                            
CONECT   55   42                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₄₂O₁₀

Average Mass

742.8090 Da

Monoisotopic Mass

742.27780 Da

IUPAC Name

2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one

Traditional Name

2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC2=C(OC(C(=O)C3=CC(CC=C(C)C)=C(O)C=C3)(C2=O)C2=C(\C=C3/OC4=C(C=CC(O)=C4CC=C(C)C)C3=O)C=C(O)C(O)=C2)C=C1O

InChI Identifier

InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20-

InChI Key

MEJLVLSNRYLDSG-MDCVPAOJSA-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
Glycyrrhiza glabra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Aurone
Stilbene
Alkyl-phenylketone
Benzofuran
Phenylketone
Coumaran
Benzoyl
Catechol
Aryl ketone
Aryl alkyl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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
logP	6.45	ALOGPS
logP	9.52	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	214.36 m³·mol⁻¹	ChemAxon
Polarizability	79.72 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033614

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011702

KNApSAcK ID

C00014673

Chemspider ID

4477420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one (NP0308948)

MOL for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

3D MOL for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

3D SDF for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

3D-SDF for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

PDB for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

3D PDB for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

SMILES for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

INCHI for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

Structure for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)

3D Structure for NP0308948 (2-(4,5-dihydroxy-2-{[(2z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-1-benzofuran-3-one)