NP-MRD: Showing NP-Card for 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one (NP0195667)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 13:34:24 UTC

Updated at

2022-09-04 13:34:25 UTC

NP-MRD ID

NP0195667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one

Description

5,7-Dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxo-2H-chromen-8-yl)-3,5-dimethylheptyl]-2H-chromen-2-one belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one is found in Triphasia trifolia. Based on a literature review very few articles have been published on 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxo-2H-chromen-8-yl)-3,5-dimethylheptyl]-2H-chromen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215342D          

 49 52  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 35 49  2  0  0  0  0
 43 49  1  0  0  0  0
M  END

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   -1.6808   -5.3164    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -4.0549   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -3.3998    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5601   -4.0741    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -3.5509    2.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327   -2.3093    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9853   -1.8134    3.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5295   -0.5786    2.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    0.0493    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5585    1.1721    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1518   -0.4747    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -1.6555    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -2.1598    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.3742   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -0.5844   -0.9945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8651    0.3764   -0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.6808   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    2.4385   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    2.3839   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    2.1110   -2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    3.9307   -0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    4.1816   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    4.7602   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    4.2224    0.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -1.3761   -1.1288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6858   -2.2671   -2.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.9962    0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -0.3271   -1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -0.9189   -1.5661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7428    0.2335   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.6523   -2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -1.8916   -0.5841 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4804   -2.5001   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.5497    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.6070    1.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -1.0790    1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -2.4264    0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -2.8486    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668   -0.2067    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    1.1465    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    2.0311    1.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2384    1.4865    1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.6033    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    2.9806    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    3.5091    1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    2.5879    1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    3.0817    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    1.3038    1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.7354    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -6.0979    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -5.6232   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -5.2312    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -5.0509    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -4.0781    3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181   -2.3429    3.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2710   -0.1136    3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -2.0012   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547   -0.5934   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963   -0.0934   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    2.1814    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.9383   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754    3.3983    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9840    1.9984   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    1.7744    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    1.2774   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    2.9936   -2.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.0115   -3.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    3.9300   -1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    5.2968   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    3.6754   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    5.1464   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5181    4.1801   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575    5.6221   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    5.1566    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -2.7298   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -3.1069   -2.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.6933   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.5184    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    0.3004   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    0.2790   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.1693   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739    0.0915   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.3877   -2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -1.9649   -3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -2.7834   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028   -1.8254   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -2.5213    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2708    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   -2.5153    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697   -3.9319    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -2.3446    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0887   -0.5578    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    0.8567    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    2.2892    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344    0.8446    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    3.6156    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    4.5616    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 15 25  1  0
 25 26  1  0
 25 27  1  1
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 49  2  0
 49 48  1  0
 48 46  1  0
 46 47  2  0
 46 45  1  0
 45 44  2  0
 44 43  1  0
 43 40  2  0
 40 41  1  0
 41 42  1  0
 40 39  1  0
 39 36  2  0
 36 37  1  0
 37 38  1  0
 13  3  1  0
 36 35  1  0
 12  6  1  0
 43 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  5 54  1  0
  7 55  1  0
  8 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  6
 17 60  1  0
 17 61  1  0
 19 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  1
 33 86  1  0
 34 87  1  0
 34 88  1  0
 45 97  1  0
 44 96  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 39 92  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
M  END


  Mrv1652309042215342D          

 49 52  0  0  0  0            999 V2000
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 35 49  2  0  0  0  0
 43 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C=CC(=O)OC2=C1CC(OCC(C)(C)C(C)(C)O)C(C)(O)CC(C)(O)C(O)CC1=C2OC(=O)C=CC2=C(OC)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O12/c1-34(2,35(3,4)41)20-47-29(17-24-25(44-7)13-10-21-11-14-30(39)48-32(21)24)37(6,43)19-36(5,42)28(38)16-23-27(46-9)18-26(45-8)22-12-15-31(40)49-33(22)23/h10-15,18,28-29,38,41-43H,16-17,19-20H2,1-9H3

> <INCHI_KEY>
YZLBEVMSWOPZDJ-UHFFFAOYSA-N

> <FORMULA>
C37H48O12

> <MOLECULAR_WEIGHT>
684.779

> <EXACT_MASS>
684.314576986

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.62060339326726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxo-2H-chromen-8-yl)-3,5-dimethylheptyl]-2H-chromen-2-one

> <JCHEM_LOGP>
3.1265917633333355

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.031094179928772

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.393679954386943

> <JCHEM_PKA_STRONGEST_BASIC>
-2.906870721346592

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
182.79200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.106  -8.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.566  -5.596   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.439  -7.494   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.899  -4.826   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.105  -7.906   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.565 -10.574   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.461  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   15   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   49                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   35   43                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₁₂

Average Mass

684.7790 Da

Monoisotopic Mass

684.31458 Da

IUPAC Name

5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxo-2H-chromen-8-yl)-3,5-dimethylheptyl]-2H-chromen-2-one

Traditional Name

5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C=CC(=O)OC2=C1CC(OCC(C)(C)C(C)(C)O)C(C)(O)CC(C)(O)C(O)CC1=C2OC(=O)C=CC2=C(OC)C=C1OC

InChI Identifier

InChI=1S/C37H48O12/c1-34(2,35(3,4)41)20-47-29(17-24-25(44-7)13-10-21-11-14-30(39)48-32(21)24)37(6,43)19-36(5,42)28(38)16-23-27(46-9)18-26(45-8)22-12-15-31(40)49-33(22)23/h10-15,18,28-29,38,41-43H,16-17,19-20H2,1-9H3

InChI Key

YZLBEVMSWOPZDJ-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
Triphasia trifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Fatty alcohol
Anisole
Alkyl aryl ether
Pyranone
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Lactone
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	3.13	ChemAxon
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	182.79 m³·mol⁻¹	ChemAxon
Polarizability	72.62 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

28283223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163042481

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one (NP0195667)

MOL for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

3D MOL for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

3D SDF for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

3D-SDF for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

PDB for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

3D PDB for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

SMILES for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

INCHI for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

Structure for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)

3D Structure for NP0195667 (5,7-dimethoxy-8-[2,3,5-trihydroxy-6-(3-hydroxy-2,2,3-trimethylbutoxy)-7-(7-methoxy-2-oxochromen-8-yl)-3,5-dimethylheptyl]chromen-2-one)