NP-MRD: Showing NP-Card for methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate (NP0319073)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 19:55:19 UTC

Updated at

2022-09-11 19:55:19 UTC

NP-MRD ID

NP0319073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate

Description

3-Hydroxy-4-[(3-hydroxy-4-{[3-hydroxy-4-(methoxycarbonyl)-5-methylphenoxy]carbonyl}-5-methylphenoxy)carbonyl]-5-methylphenyl 2-hydroxy-4-methoxy-6-methylbenzoate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate is found in Peltigera aphthosa. 3-Hydroxy-4-[(3-hydroxy-4-{[3-hydroxy-4-(methoxycarbonyl)-5-methylphenoxy]carbonyl}-5-methylphenoxy)carbonyl]-5-methylphenyl 2-hydroxy-4-methoxy-6-methylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503342D          

 47 50  0  0  0  0            999 V2000
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -23.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   12.4622   -2.6671   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2526   -2.5632   -2.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1722   -2.0804   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028   -1.7192   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8552   -1.9895   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7234   -1.4695    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539   -1.0381    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -1.3383    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3478   -1.7325    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188   -1.6418    1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613   -0.8120    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -0.2734   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -0.5577    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -1.1116    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0484    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -0.8316    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.0085    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.3317    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -0.6036    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.7288    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -0.2249    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -1.0189    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -2.3920   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569   -0.5692    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    0.6841    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800    1.1352    0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7454    1.3524    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9337    1.0181    2.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8224    1.9682    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0359    2.2570    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4470    2.0211    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0097    2.8864   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7792    3.2153   -1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6919    3.8247   -2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3699    4.1312   -3.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5045    2.8980   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663    2.2982   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3227    1.9777   -1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3391    1.5033    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.0318    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    1.8362    1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.5697    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    0.2959    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.8891   -1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -2.2679   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7226   -2.3933   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952   -2.9226   -2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2969   -2.0807   -3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787   -3.6734   -3.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3098   -2.1624   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4223   -0.1548    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6329   -0.7563    2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6731   -1.8788    1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   -0.9254    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -2.9540    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -1.5001    3.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -2.4082    3.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -1.2959    2.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009   -2.8133   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622   -3.0552    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -2.3503   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900   -1.2324   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1324    1.1552    2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1052    2.9092    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6649    2.0091    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9903    3.1225    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4352    4.6595   -3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2661    4.6620   -4.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3138    3.1664   -4.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3176    3.1654   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9242    2.1129   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    2.4774    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    2.7775    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    1.2219   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    1.5122   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913   -2.5853   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428   -3.2463   -2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  2  0
 37 38  1  0
 25 39  1  0
 39 40  2  0
 40 41  1  0
 17 42  1  0
 42 43  2  0
 43 44  1  0
  9 45  1  0
 45 46  2  0
 46 47  1  0
 46  5  1  0
 43 13  1  0
 40 21  1  0
 37 29  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 38 71  1  0
 39 72  1  0
 41 73  1  0
 42 74  1  0
 44 75  1  0
 45 76  1  0
 47 77  1  0
M  END


  Mrv1533004241503342D          

 47 50  0  0  0  0            999 V2000
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -23.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  2  0  0  0  0
 21 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C=C(OC(=O)C2=C(C)C=C(OC(=O)C3=C(C)C=C(OC(=O)C4=C(C)C=C(OC)C=C4O)C=C3O)C=C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O13/c1-15-7-19(43-5)11-23(35)28(15)32(40)46-21-9-17(3)30(25(37)13-21)34(42)47-22-10-18(4)29(26(38)14-22)33(41)45-20-8-16(2)27(24(36)12-20)31(39)44-6/h7-14,35-38H,1-6H3

> <INCHI_KEY>
VIOAANSIBLJPLO-UHFFFAOYSA-N

> <FORMULA>
C34H30O13

> <MOLECULAR_WEIGHT>
646.601

> <EXACT_MASS>
646.168641026

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.841261911429385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
10.242782023

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.195154763430512

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.752665742088384

> <JCHEM_PKA_STRONGEST_BASIC>
-4.057652747136873

> <JCHEM_POLAR_SURFACE_AREA>
195.35

> <JCHEM_REFRACTIVITY>
168.04359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668 -28.490   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -30.030   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002 -30.800   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336 -30.030   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002 -32.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -33.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -34.650   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -35.420   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002 -36.960   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.336 -37.730   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669 -36.960   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336 -39.270   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -40.040   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -39.270   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -41.580   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -42.350   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336 -43.890   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669 -44.660   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002 -41.580   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002 -40.040   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668 -39.270   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668 -34.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -33.110   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335 -32.340   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335 -27.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.667 -18.480   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   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   43                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   40                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   29   38                                                  
CONECT   38   37                                                            
CONECT   39   25   40                                                       
CONECT   40   39   21   41                                                  
CONECT   41   40                                                            
CONECT   42   17   43                                                       
CONECT   43   42   13   44                                                  
CONECT   44   43                                                            
CONECT   45    9   46                                                       
CONECT   46   45    5   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-4-[(3-hydroxy-4-{[3-hydroxy-4-(methoxycarbonyl)-5-methylphenoxy]carbonyl}-5-methylphenoxy)carbonyl]-5-methylphenyl 2-hydroxy-4-methoxy-6-methylbenzoic acid	Generator

Chemical Formula

C₃₄H₃₀O₁₃

Average Mass

646.6010 Da

Monoisotopic Mass

646.16864 Da

IUPAC Name

methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate

Traditional Name

methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C=C(OC(=O)C2=C(C)C=C(OC(=O)C3=C(C)C=C(OC(=O)C4=C(C)C=C(OC)C=C4O)C=C3O)C=C2O)C=C1O

InChI Identifier

InChI=1S/C34H30O13/c1-15-7-19(43-5)11-23(35)28(15)32(40)46-21-9-17(3)30(25(37)13-21)34(42)47-22-10-18(4)29(26(38)14-22)33(41)45-20-8-16(2)27(24(36)12-20)31(39)44-6/h7-14,35-38H,1-6H3

InChI Key

VIOAANSIBLJPLO-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
Peltigera aphthosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
P-methoxybenzoic acid or derivatives
Methoxyphenol
Phenol ester
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Methoxybenzene
Benzoyl
Phenoxy compound
Phenol ether
M-cresol
Anisole
Toluene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.14	ALOGPS
logP	10.24	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.04 m³·mol⁻¹	ChemAxon
Polarizability	62.84 Å³	ChemAxon
Number of Rings	4	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

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

15595748

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-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate (NP0319073)

MOL for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

3D MOL for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

3D SDF for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

3D-SDF for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

PDB for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

3D PDB for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

SMILES for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

INCHI for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

Structure for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)

3D Structure for NP0319073 (methyl 2-hydroxy-4-{2-hydroxy-4-[2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyloxy)-6-methylbenzoyloxy]-6-methylbenzoyloxy}-6-methylbenzoate)