NP-MRD: Showing NP-Card for 5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate (NP0190876)

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Record Information

Version

2.0

Created at

2022-09-04 07:37:36 UTC

Updated at

2022-09-04 07:37:36 UTC

NP-MRD ID

NP0190876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate

Description

5-Hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate 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. 5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate is found in Sinocrassula indica. 5-Hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504412D          

 59 64  0  0  0  0            999 V2000
   -2.8579   -4.9500    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
   -2.1434   -3.7125    0.0000 C   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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    3.5724    2.0625    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
    2.8579    3.3000    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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    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
   -2.8579   -1.6500    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
   -3.5724   -0.4125    0.0000 O   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
   -4.2868    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
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 18 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
   -5.4111   -4.9162   -2.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177   -3.8927   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -2.5416   -2.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6186   -2.6448   -3.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -1.6088   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156   -2.0066   -0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -0.2776   -1.6348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304    0.6357   -0.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2212    1.3005   -0.8510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2165    0.7121   -0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    0.5615   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    0.9513   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    0.7550   -2.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    1.1634   -3.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853    0.1512   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -0.0621   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    0.3349   -2.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9779   -0.6721   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -0.8397   -0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968    0.1908   -0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9616    0.1014    0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2485    0.4766    0.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2623   -0.6377    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938   -1.6074    1.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5476    1.6334   -0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7822    2.2082   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3182    1.2513   -1.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4837    0.6504   -2.2428 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153    0.3661   -1.9406 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4180    0.8244   -3.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -1.0549    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1367   -1.7079    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -2.2904    1.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -2.8918    2.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551   -2.8888    3.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -3.4671    5.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -2.3061    4.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -1.7279    3.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -0.8268    0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105   -0.2547    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -0.0512    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    2.6085   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    3.3360   -1.2251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2785    4.7110   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    2.7289   -1.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3689    3.7860   -1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    1.6787   -0.3808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7876    0.9565   -0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4879    0.8585    0.8046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5472   -0.4068    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383   -0.6680    2.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8311   -0.1875    3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895   -0.4153    4.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956   -0.0683    2.1725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4981   -0.2326    3.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7114    1.3866    1.8648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2690    2.1564    2.9152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8212    1.5389    0.6299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7268    2.8856    0.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -5.3731   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -4.4680   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -5.7106   -2.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -3.7320   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689   -4.2761   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197   -2.1977   -2.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1396   -2.8367   -4.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -1.7222   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175   -3.4756   -3.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829    0.0598    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    1.5228   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    1.4262   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.6063   -3.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    1.1305   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874    0.8680    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817   -0.1890    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2983   -1.0813   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680   -2.4298    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799    2.4247   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526    3.1044    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2012    2.1987   -2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2356    1.2656   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102   -0.6498   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    1.7971   -2.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -2.3536    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9864   -3.3424    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132   -4.4581    5.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -2.2754    5.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.2660    3.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020   -0.3736    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    3.4506   -2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078    5.2771   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0190876

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)OC(C)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O21/c1-4-13(2)35(51)57-34-32(58-36-29(49)27(47)24(44)20(11-39)55-36)23(43)14(3)52-38(34)53-17-9-18(42)22-19(10-17)54-31(15-5-7-16(41)8-6-15)33(26(22)46)59-37-30(50)28(48)25(45)21(12-40)56-37/h5-10,13-14,20-21,23-25,27-30,32,34,36-45,47-50H,4,11-12H2,1-3H3

> <INCHI_KEY>
WICSILRDRNTASO-UHFFFAOYSA-N

> <FORMULA>
C38H48O21

> <MOLECULAR_WEIGHT>
840.781

> <EXACT_MASS>
840.268808566

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.01961270374241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.704047545999998

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556774401999844

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083308355341193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752953305

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
193.26250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   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  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   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       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -3.080   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  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   30                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   11                                                       
CONECT   23   19   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   18   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   31   41                                                  
CONECT   41   40                                                            
CONECT   42    9   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    8   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   49   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₈H₄₈O₂₁

Average Mass

840.7810 Da

Monoisotopic Mass

840.26881 Da

IUPAC Name

5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)OC(C)C(O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H48O21/c1-4-13(2)35(51)57-34-32(58-36-29(49)27(47)24(44)20(11-39)55-36)23(43)14(3)52-38(34)53-17-9-18(42)22-19(10-17)54-31(15-5-7-16(41)8-6-15)33(26(22)46)59-37-30(50)28(48)25(45)21(12-40)56-37/h5-10,13-14,20-21,23-25,27-30,32,34,36-45,47-50H,4,11-12H2,1-3H3

InChI Key

WICSILRDRNTASO-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
Sinocrassula indica	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-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Benzenoid
Oxane
Pyran
Monocyclic benzene moiety
Fatty acyl
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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	0.49	ALOGPS
logP	-0.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	193.26 m³·mol⁻¹	ChemAxon
Polarizability	83.02 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

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 5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate (NP0190876)

MOL for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

3D MOL for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

3D SDF for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

3D-SDF for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

PDB for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

3D PDB for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

SMILES for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

INCHI for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

Structure for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)

3D Structure for NP0190876 (5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbutanoate)