NP-MRD: Showing NP-Card for 4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate (NP0240358)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 00:10:06 UTC

Updated at

2022-09-07 00:10:06 UTC

NP-MRD ID

NP0240358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate

Description

4,5-Bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate is found in Schenkia spicata. 4,5-Bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518332D          

 52 56  0  0  0  0            999 V2000
    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
    2.8579   -4.9500    0.0000 O   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
    2.1434   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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 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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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    2.0625    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.0013   -2.8875    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    4.2868   -6.6000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
  9 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
 34 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 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
 43 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -6.9372    3.5519    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2851    2.7587   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737    2.8739   -1.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    1.8724   -0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    1.1182   -1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1715    1.4718   -1.4195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9601    2.9530   -1.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    0.7471   -2.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.5881   -2.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6154   -0.6804   -1.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785   -1.3970   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -1.4517   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9253   -0.1815    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -0.3342    1.1694 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6224    0.7464    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.5580    1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    0.7306    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1185   -0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    0.9296   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    1.2901   -3.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    1.8746   -3.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551    2.2552   -4.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    2.0678   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    2.6529   -2.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    1.6938   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    0.5112    0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    0.1622    1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -0.0369    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5280   -0.4065    3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130   -0.6095    3.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -0.5769    4.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -0.3923    4.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -0.5772    5.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169   -0.0204    2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    0.1835    2.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.0565    3.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -0.6142    2.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5829    0.5350    3.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -1.2787    1.9192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3786   -0.3592    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -2.2384    0.8021 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7212   -3.2294    1.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621   -1.2279   -1.7854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5855   -1.6639   -2.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -2.9718   -3.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -3.3858   -4.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -3.8469   -2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090   -0.3390   -0.9204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3027   -0.4926    0.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -1.0261    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796   -1.1399    2.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -1.3929    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772    4.6308    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176    3.1823    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346    3.4739    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.3866   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    1.1449   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    3.4492   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    3.4176   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    3.1821   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -1.1284   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.8450   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087   -2.4060   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842   -2.0525   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.2270    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2993    0.4636   -1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674    1.1241   -3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3590    2.0931   -5.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    2.9337   -3.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    1.8909   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914    0.0908    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    0.1600    3.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1708   -0.8660    5.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -0.5074    5.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.3227    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4278    0.3804    4.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.8168    2.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    0.4075    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -2.7000    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777   -3.9859    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -2.1318   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -4.4638   -4.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -3.2338   -5.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458   -2.7360   -4.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7618   -0.7259   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940   -0.2479    3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -2.0469    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -1.2209    3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  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  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 14 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  9 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 43 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  6  1  0
 41 12  1  0
 35 16  1  0
 25 18  1  0
 34 27  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  6 57  1  1
  9 61  1  6
 11 62  1  0
 11 63  1  0
 12 64  1  6
 14 65  1  6
 28 71  1  0
 30 72  1  0
 31 73  1  0
 33 74  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 24 69  1  0
 25 70  1  0
 37 75  1  1
 38 76  1  0
 39 77  1  1
 40 78  1  0
 41 79  1  6
 42 80  1  0
 43 81  1  1
 46 82  1  0
 46 83  1  0
 46 84  1  0
 48 85  1  1
 51 86  1  0
 51 87  1  0
 51 88  1  0
  5 56  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
M  END


  Mrv1533004161518332D          

 52 56  0  0  0  0            999 V2000
    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
    2.8579   -4.9500    0.0000 O   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
    2.1434   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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 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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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    2.0625    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.0013   -2.8875    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    4.2868   -6.6000    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
  9 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
 34 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 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
 43 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O19/c1-11-27(47-12(2)34)30(48-13(3)35)31(49-14(4)36)33(46-11)45-10-21-23(41)25(43)26(44)32(51-21)52-29-24(42)22-19(40)8-16(37)9-20(22)50-28(29)15-5-6-17(38)18(39)7-15/h5-9,11,21,23,25-27,30-33,37-41,43-44H,10H2,1-4H3

> <INCHI_KEY>
YAKTXSHIHZXYIW-UHFFFAOYSA-N

> <FORMULA>
C33H36O19

> <MOLECULAR_WEIGHT>
736.632

> <EXACT_MASS>
736.185078939

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.5648334786751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
0.4546152560000005

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872520952503874

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405534096931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686046388665

> <JCHEM_POLAR_SURFACE_AREA>
283.72999999999996

> <JCHEM_REFRACTIVITY>
167.59960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32    9   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    7   37                                                  
CONECT   37   36                                                            
CONECT   38    4   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43    2   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
4,5-Bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₃H₃₆O₁₉

Average Mass

736.6320 Da

Monoisotopic Mass

736.18508 Da

IUPAC Name

4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate

Traditional Name

4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C33H36O19/c1-11-27(47-12(2)34)30(48-13(3)35)31(49-14(4)36)33(46-11)45-10-21-23(41)25(43)26(44)32(51-21)52-29-24(42)22-19(40)8-16(37)9-20(22)50-28(29)15-5-6-17(38)18(39)7-15/h5-9,11,21,23,25-27,30-33,37-41,43-44H,10H2,1-4H3

InChI Key

YAKTXSHIHZXYIW-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
Schenkia spicata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Tricarboxylic acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Monocyclic benzene moiety
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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	2.47	ALOGPS
logP	0.45	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	283.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	167.6 m³·mol⁻¹	ChemAxon
Polarizability	69.56 Å³	ChemAxon
Number of Rings	5	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 4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate (NP0240358)

MOL for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

3D MOL for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

3D SDF for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

3D-SDF for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

PDB for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

3D PDB for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

SMILES for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

INCHI for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

Structure for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)

3D Structure for NP0240358 (4,5-bis(acetyloxy)-2-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxan-3-yl acetate)