NP-MRD: Showing NP-Card for [(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0280494)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 06:19:04 UTC

Updated at

2022-09-09 06:19:04 UTC

NP-MRD ID

NP0280494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Description

Matteucinol-7-o-[4'',6''-di-o-galloyl]-beta-d-glucopyranoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, matteucinol-7-O-[4'',6''-di-O-galloyl]-beta-D-glucopyranoside is considered to be a flavonoid. [(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is found in Miconia myriantha. Based on a literature review very few articles have been published on Matteucinol-7-o-[4'',6''-di-o-galloyl]-beta-d-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208192D          

 56 61  0  0  1  0            999 V2000
   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  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
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    6.4302   -7.8375    0.0000 O   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 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
    3.5724   -7.8375    0.0000 O   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
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
  7  6  1  6  0  0  0
  7  8  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 38 46  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 18 49  1  0  0  0  0
 49 50  1  6  0  0  0
 16 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  0  0  0  0
  7 54  1  0  0  0  0
  6 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   10.9225   -2.8669    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8880   -3.0294   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0738   -1.9441   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2493   -0.7460    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    0.3305   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    0.2477   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803    1.3786   -1.2549 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5348    2.3970   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9540    1.7631    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    1.6577    2.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    1.2222    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6873    1.0980    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    1.4987    3.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.5652    1.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    0.4443    2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    0.1588    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -0.3727    0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    0.4746   -0.1618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2102    0.5145    0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067   -0.1309    0.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2815   -1.6425    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -2.1996    0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   -3.5821    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151   -4.2748    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0740   -4.1990    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -3.4184    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4389   -4.0185    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663   -3.2297    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613   -5.3853    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7686   -6.0512    0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4236   -6.1854    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288   -7.5659    0.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020   -5.5506    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070    0.3153   -0.4044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6145    1.6567   -0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105    2.0825   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329    1.2605   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1708    3.5098    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627    3.9926    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6758    5.3587    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9539    5.8820    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    6.2441    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451    7.6008    0.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232    5.7760    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    6.6383    0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    4.4160    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    0.2678   -1.6693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8237   -0.8736   -2.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    0.1802   -1.4892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3644    1.0145   -2.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.2847   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.1424   -1.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2232    0.8139   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    0.9431   -1.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -0.9913   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -2.0615   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5008   -2.5924    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5395   -3.7656    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5214   -1.9718    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0545   -0.6195    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6254    1.2333    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7919    1.8171   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501    3.2356   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5246    2.8486    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    1.8948    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -0.5486    2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.2774    2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    0.5034    3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0803    1.5160   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    0.1267    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -2.0261    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -2.0214    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099   -2.3306    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4937   -3.5892    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6648   -5.6084    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4481   -7.9736    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -6.1724    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -0.3054   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887    3.3186    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7664    5.2894    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290    8.2844    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    6.2574    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    4.0228    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    1.1248   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -0.6905   -2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -0.8432   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    1.8134   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -0.9334   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    0.6957   -2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.6213   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   -1.1327   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403   -3.0394   -1.7341 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 55  1  0
 55 56  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 20 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  2  0
 34 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 16 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 56  3  1  0
 54  7  1  0
 53 11  1  0
 49 18  1  0
 33 25  1  0
 46 38  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
 55 91  1  0
 56 92  1  0
  7 62  1  6
  8 63  1  0
  8 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 18 69  1  6
 20 70  1  1
 21 71  1  0
 21 72  1  0
 26 73  1  0
 28 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  6
 39 79  1  0
 41 80  1  0
 43 81  1  0
 45 82  1  0
 46 83  1  0
 47 84  1  6
 48 85  1  0
 49 86  1  6
 50 87  1  0
 52 88  1  0
 52 89  1  0
 52 90  1  0
M  END


  Mrv1652309092208192D          

 56 61  0  0  1  0            999 V2000
   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  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
    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  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
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    6.4302   -7.8375    0.0000 O   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 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
    3.5724   -7.8375    0.0000 O   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
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
  7  6  1  6  0  0  0
  7  8  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 38 46  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 18 49  1  0  0  0  0
 49 50  1  6  0  0  0
 16 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  0  0  0  0
  7 54  1  0  0  0  0
  6 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C(C)=C(O[C@@H]3O[C@H](COC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@H]3O)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H36O18/c1-14-28(44)27-20(39)12-25(16-4-6-19(51-3)7-5-16)53-34(27)15(2)33(14)56-38-32(48)31(47)35(55-37(50)18-10-23(42)30(46)24(43)11-18)26(54-38)13-52-36(49)17-8-21(40)29(45)22(41)9-17/h4-11,25-26,31-32,35,38,40-48H,12-13H2,1-3H3/t25-,26+,31+,32+,35+,38-/m0/s1

> <INCHI_KEY>
CABURBSWUISLOV-HWDWOUQNSA-N

> <FORMULA>
C38H36O18

> <MOLECULAR_WEIGHT>
780.688

> <EXACT_MASS>
780.190164319

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
75.15522383366684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
4.908984558999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.381989027920422

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.79618288788308

> <JCHEM_PKA_STRONGEST_BASIC>
-3.95479939890662

> <JCHEM_POLAR_SURFACE_AREA>
288.66

> <JCHEM_REFRACTIVITY>
189.52829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -7.700   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       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   55                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   53                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   51                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25                                                       
CONECT   34   20   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38                                                       
CONECT   47   34   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   18   50                                                  
CONECT   50   49                                                            
CONECT   51   16   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   11   54                                                  
CONECT   54   53    7                                                       
CONECT   55    6   56                                                       
CONECT   56   55    3                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
Matteucinol-7-O-[4'',6''-di-O-galloyl]-b-D-glucopyranoside	Generator
Matteucinol-7-O-[4'',6''-di-O-galloyl]-β-D-glucopyranoside	Generator

Chemical Formula

C₃₈H₃₆O₁₈

Average Mass

780.6880 Da

Monoisotopic Mass

780.19016 Da

IUPAC Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C(C)=C(O[C@@H]3O[C@H](COC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@H]3O)C(C)=C2O1

InChI Identifier

InChI=1S/C38H36O18/c1-14-28(44)27-20(39)12-25(16-4-6-19(51-3)7-5-16)53-34(27)15(2)33(14)56-38-32(48)31(47)35(55-37(50)18-10-23(42)30(46)24(43)11-18)26(54-38)13-52-36(49)17-8-21(40)29(45)22(41)9-17/h4-11,25-26,31-32,35,38,40-48H,12-13H2,1-3H3/t25-,26+,31+,32+,35+,38-/m0/s1

InChI Key

CABURBSWUISLOV-HWDWOUQNSA-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
Miconia myriantha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Tannin
5-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Galloyl ester
Alkyl glycoside
Gallic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
Glycosyl compound
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Chromone
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Fatty acyl
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
1,2-diol
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Polyol
Acetal
Oxacycle
Aldehyde
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	4.91	ChemAxon
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	288.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	189.53 m³·mol⁻¹	ChemAxon
Polarizability	75.16 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014357

Chemspider ID

10003458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11828811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0280494)

MOL for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

PDB for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

Structure for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0280494 ([(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-{[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate)