NP-MRD: Showing NP-Card for 6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate (NP0239439)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 23:02:31 UTC

Updated at

2022-09-06 23:02:32 UTC

NP-MRD ID

NP0239439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

Description

6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate is found in Justicia patentiflora. 6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504542D          

 62 69  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    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
    2.8579    0.8250    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
    1.4289    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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    3.3000    0.0000 O   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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -4.2645    0.0000 O   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
    2.1434   -2.8875    0.0000 C   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
    1.4289   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  2  0  0  0  0
 49 57  1  0  0  0  0
 48 58  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
  3 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

108115  0  0  0  0  0  0  0  0999 V2000
    0.9359   -3.7616    2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.5035    2.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -2.6032    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -1.9452    1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095   -1.0594    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.4116   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -0.6530   -0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.0025   -0.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2683   -0.8781    0.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -1.0165   -0.0152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7662   -1.8556   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -3.1797   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -3.9319   -0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6760   -5.0572   -0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044   -5.6663    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -6.4353    1.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7456   -6.1492    2.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -6.0152    0.8629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6543   -6.6913   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -4.5144    0.7368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1623   -3.9698    1.9808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456    0.3152   -0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3685    0.3353   -0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842    0.4563   -0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7636    0.4618   -1.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028    0.5550    0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4974   -0.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9255    2.6328   -0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.7130    0.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1391    4.7215   -0.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    5.9898   -0.0431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6493    6.9816   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    8.2932   -0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819    6.2634   -0.5652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9377    6.5675   -1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    5.0663   -0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0666    5.5306    0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347    4.1415    0.6377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2546    4.7522    1.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370    1.1485   -0.9057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1564    0.9924   -2.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.4688   -1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    0.7121   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.0824   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    0.3285   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    1.2407    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9260    1.5164    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8862    0.9092   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337    0.0092   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -0.2722   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679   -0.4568   -1.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7395    0.0668   -1.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777    1.0142   -0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.7975    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192   -1.4559    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -2.3330    2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -2.9674    3.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675   -2.8471    3.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    1.6546   -2.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0786   -2.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    1.9723   -3.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    1.2826   -2.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -4.4389    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -2.8467    2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -4.2852    3.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.1276    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    0.5170    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.6461    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -1.4957   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -1.8703   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -3.4235    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -4.8987    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -6.3424   -0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852   -7.5317    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838   -6.5073    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -6.3043    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -7.1743   -0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -4.2948    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -3.8978    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    0.4193    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4420    0.8448   -2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6479    1.0337   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808   -0.5696   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    1.7841    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    3.4317    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    6.2191    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    6.7991   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    6.7630   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    8.7480   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    7.1673   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    5.7724   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    4.5745   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880    5.5265   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    3.2158    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0253    4.4613    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    2.0713   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    1.2360   -2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712    1.7495    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2826    2.2284    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -0.9882   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3257   -0.7343   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3759    0.6084   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   -1.2295    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -2.6224    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -2.1030    4.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461   -3.8711    3.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    2.0785   -2.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    0.6327   -3.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 56  2  0
 56 57  1  0
 57 58  1  0
 56 55  1  0
 55 54  2  0
 54  5  1  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  1  0
 40 41  1  0
  6 42  2  0
 42 62  1  0
 62 61  1  0
 61 59  1  0
 59 60  2  0
 59 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 53  1  0
 53 52  1  0
 52 51  1  0
 51 49  1  0
 49 50  2  0
  4  3  1  0
 40  8  1  0
 43 42  1  0
 50 45  1  0
 44 54  1  0
 49 48  1  0
 20 13  1  0
 38 29  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
 58104  1  0
 58105  1  0
 58106  1  0
 55103  1  0
  4 66  1  0
  8 67  1  1
 10 68  1  1
 11 69  1  0
 11 70  1  0
 13 71  1  1
 15 72  1  0
 15 73  1  0
 16 74  1  1
 17 75  1  0
 18 76  1  1
 19 77  1  0
 20 78  1  6
 21 79  1  0
 22 80  1  1
 25 81  1  0
 25 82  1  0
 25 83  1  0
 27 84  1  1
 29 85  1  1
 31 86  1  1
 32 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  1
 35 91  1  0
 36 92  1  6
 37 93  1  0
 38 94  1  1
 39 95  1  0
 40 96  1  6
 41 97  1  0
 62107  1  0
 62108  1  0
 46 98  1  0
 47 99  1  0
 52101  1  0
 52102  1  0
 50100  1  0
M  END


  Mrv1533004251504542D          

 62 69  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
    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
    2.8579    0.8250    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
    1.4289    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   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    3.3000    0.0000 O   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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -4.2645    0.0000 O   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
    2.1434   -2.8875    0.0000 C   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
    1.4289   -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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 52 56  1  0  0  0  0
 56 57  2  0  0  0  0
 49 57  1  0  0  0  0
 48 58  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
  3 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(=C1)C(OC1OC(COC3OCC(O)C(O)C3O)C(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O22/c1-14(42)58-35-25(12-55-38-31(47)28(44)19(43)11-54-38)60-40(33(49)36(35)62-39-32(48)30(46)29(45)24(9-41)59-39)61-34-17-8-22(52-3)21(51-2)7-16(17)26(27-18(34)10-53-37(27)50)15-4-5-20-23(6-15)57-13-56-20/h4-8,19,24-25,28-33,35-36,38-41,43-49H,9-13H2,1-3H3

> <INCHI_KEY>
GSFVDWREPGMOIS-UHFFFAOYSA-N

> <FORMULA>
C40H46O22

> <MOLECULAR_WEIGHT>
878.786

> <EXACT_MASS>
878.248073121

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
85.99376484015056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-1.569301217666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.222123577583952

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.777109813525705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265804040847843

> <JCHEM_POLAR_SURFACE_AREA>
306.74

> <JCHEM_REFRACTIVITY>
199.0585

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.038  -1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.609  -4.251   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.015  -9.206   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.483  -9.367   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.857  -7.960   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   60                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20                                                            
CONECT   22   10   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   27    8   41                                                  
CONECT   41   40                                                            
CONECT   42    6   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   42   48                                                  
CONECT   48   47   49   58                                                  
CONECT   49   48   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   52   57                                                  
CONECT   57   56   49                                                       
CONECT   58   48    5   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59    3   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Value	Source
6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-1H,3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₀H₄₆O₂₂

Average Mass

878.7860 Da

Monoisotopic Mass

878.24807 Da

IUPAC Name

Traditional Name

6-{[9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=C1)C(OC1OC(COC3OCC(O)C(O)C3O)C(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C40H46O22/c1-14(42)58-35-25(12-55-38-31(47)28(44)19(43)11-54-38)60-40(33(49)36(35)62-39-32(48)30(46)29(45)24(9-41)59-39)61-34-17-8-22(52-3)21(51-2)7-16(17)26(27-18(34)10-53-37(27)50)15-4-5-20-23(6-15)57-13-56-20/h4-8,19,24-25,28-33,35-36,38-41,43-49H,9-13H2,1-3H3

InChI Key

GSFVDWREPGMOIS-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
Justicia patentiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Angular furanocoumarin
Furanocoumarin
Hexose monosaccharide
O-glycosyl compound
Coumarin
Benzopyran
1-benzopyran
Pyranone
Alkyl aryl ether
Monosaccharide
Pyran
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	0.15	ALOGPS
logP	-1.6	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	306.74 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	199.06 m³·mol⁻¹	ChemAxon
Polarizability	85.99 Å³	ChemAxon
Number of Rings	8	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate (NP0239439)

MOL for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D MOL for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D SDF for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D-SDF for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

PDB for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D PDB for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

SMILES for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

INCHI for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

Structure for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)

3D Structure for NP0239439 (6-{[9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3h-naphtho[2,3-c]furan-4-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl acetate)