NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0314113)

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Record Information

Version

2.0

Created at

2022-09-11 12:02:35 UTC

Updated at

2022-09-11 12:02:36 UTC

NP-MRD ID

NP0314113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

(3,4,5-Trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. (3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Brassica napus. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position (3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521522D          

 69 75  0  0  0  0            999 V2000
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 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
    0.0000   -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
    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
    0.0000    0.0000    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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 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
    4.2868   -1.6500    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   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 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
    2.1434   -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
   -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
   -0.7145   -5.3625    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 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
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
 42 55  1  0  0  0  0
 55 56  2  0  0  0  0
 38 56  1  0  0  0  0
 56 57  1  0  0  0  0
 22 57  1  0  0  0  0
 14 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 12 62  1  0  0  0  0
 62 63  1  0  0  0  0
  5 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 65 68  2  0  0  0  0
  3 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
    8.7949    2.0069    2.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    2.5990    1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999    1.8121    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    0.4391    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9499   -0.4229   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6892   -1.8273   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6682   -2.5516   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114   -2.3366    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855   -3.3966    0.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205   -1.1460    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.9619    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026   -1.4653   -0.0841 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1624   -1.2095    0.3605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.5530   -0.3508 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1739   -1.4325   -0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468   -1.2491   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074   -2.2970   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -2.2021   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -1.0131   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -0.7868    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859    0.4642   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822    0.8895    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521    2.1877   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473    2.6769    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364    3.9822    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8755    4.8897    0.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2033    4.3413    0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0620    5.1381    0.8473 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4825    4.7098    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3439    5.5164    1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8512    6.5925    0.6139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3800    7.2691    1.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2356   -0.4662    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5611   -1.3512    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3914   -2.2295    0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -1.7620    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -3.0730    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -3.7473    1.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3196   -4.4807    1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520   -5.5180    0.5065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2741   -6.1847    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287   -6.6966    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -6.5067    0.9577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9267   -7.4212   -0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8872   -5.7251    1.2651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4390   -5.1895    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831   -4.7045    2.3001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5362   -4.1842    2.9465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    0.0651    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.0468   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.1043   -1.6368 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2626    1.3092   -1.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -0.8564   -2.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9363   -0.3255   -3.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593   -1.0007   -1.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6490   -1.8487   -2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9199    0.1753   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1754    1.5086   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1020    2.1417   -1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013    1.4090   -2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4433    2.3299   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6550    3.6942   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3590    1.2534    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3841    2.7301    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    1.5077    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5556    0.0611    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6241   -2.4007   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790   -3.6682   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792   -1.5229    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.1010    1.1839 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>
NP0314113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OC3=CC=C(C=C3)C3=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4O3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)49)3-8-27(48)62-15-26-32(52)36(56)38(58)42(68-26)63-18-6-4-17(5-7-18)40-41(69-44-39(59)35(55)31(51)25(14-46)67-44)33(53)28-20(47)11-19(12-21(28)65-40)64-43-37(57)34(54)30(50)24(13-45)66-43/h3-12,24-26,30-32,34-39,42-47,49-52,54-59H,13-15H2,1-2H3

> <INCHI_KEY>
YFXMNIHFXNWSTL-UHFFFAOYSA-N

> <FORMULA>
C44H50O25

> <MOLECULAR_WEIGHT>
978.859

> <EXACT_MASS>
978.26411711

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
94.46019701857293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-1.9624232959999988

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.290193931937065

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.095969514281332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

> <JCHEM_REFRACTIVITY>
226.05840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <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     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.334   3.850   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   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   62                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   58                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   57                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   56                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
CONECT   55   42   56                                                       
CONECT   56   55   38   57                                                  
CONECT   57   56   22                                                       
CONECT   58   14   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   12   63                                                  
CONECT   63   62                                                            
CONECT   64    5   65                                                       
CONECT   65   64   66   68                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   65    3   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5-Trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₀O₂₅

Average Mass

978.8590 Da

Monoisotopic Mass

978.26412 Da

IUPAC Name

(3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

(3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OC3=CC=C(C=C3)C3=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4O3)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)49)3-8-27(48)62-15-26-32(52)36(56)38(58)42(68-26)63-18-6-4-17(5-7-18)40-41(69-44-39(59)35(55)31(51)25(14-46)67-44)33(53)28-20(47)11-19(12-21(28)65-40)64-43-37(57)34(54)30(50)24(13-45)66-43/h3-12,24-26,30-32,34-39,42-47,49-52,54-59H,13-15H2,1-2H3

InChI Key

YFXMNIHFXNWSTL-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
Brassica napus	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
Flavone
5-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Chromone
Methoxyphenol
1-benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Benzopyran
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Styrene
Alkyl aryl ether
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Pyran
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Ether
Alcohol
Carbonyl group
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.47	ALOGPS
logP	-2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	389.43 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	226.06 m³·mol⁻¹	ChemAxon
Polarizability	94.46 Å³	ChemAxon
Number of Rings	7	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 (3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0314113)

MOL for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0314113 ((3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-2-yl]phenoxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)