NP-MRD: Showing NP-Card for 4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0198904)

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Record Information

Version

2.0

Created at

2022-09-04 17:26:31 UTC

Updated at

2022-09-04 17:26:31 UTC

NP-MRD ID

NP0198904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

4-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Lamium purpureum. 4-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522202D          

 57 61  0  0  0  0            999 V2000
    2.8579    0.8250    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
    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
    2.8579   -2.4750    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
    3.5724   -3.7125    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
    2.8579   -4.1250    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
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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
    4.2868   -7.4250    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
    5.0013   -8.6625    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    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 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
    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 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
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    6.4302   -0.4125    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
  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 11 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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 25 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 50 57  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -3.8417    6.4201   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174    5.3640   -1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0093    5.4586   -1.1340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4843    4.1764   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    3.1398   -1.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    1.9273   -1.5429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6570    1.3182   -2.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0191    0.1475   -1.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2992   -0.4136   -2.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500    0.4903   -1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.8214   -1.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3016   -2.0914   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -3.2050   -2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207   -3.0899   -3.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -4.4766   -1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -4.5112   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -5.7057    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8834   -6.9184   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463   -8.0196    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -7.9308    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -9.0093    2.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345   -6.7352    2.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -6.6445    3.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -5.6465    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3208   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0885   -1.6850   -0.5753 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4465   -1.4280   -0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5480   -0.2558    0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4619    0.6459    1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954    1.1239    0.8465 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5904    1.1998    2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    1.6616    1.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    2.4812    0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4247    3.3916    0.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    3.0173    0.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0175    4.0565   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    1.9759   -0.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8321    2.0441   -1.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6172    6.3073   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    4.1704   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    4.1354   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    2.1905   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793    0.2996   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -1.3402   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.5781   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    1.2010   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -0.7842   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -5.3553   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -3.6096    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -7.0256   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -8.9635    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2207   -9.8868    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706   -5.7632    4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -4.6879    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -0.8862    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065   -1.8615    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -4.8067   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2092   -4.6345   -2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704   -3.4497   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757   -3.8459    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1611   -1.3283   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089    0.1950   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273    0.3676    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577    1.9535    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    0.2106    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.0131    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    2.3909   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9563    3.4306    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51101  1  0
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 56104  1  0
 57105  1  0
M  END


  Mrv1533004191522202D          

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 44 45  1  0  0  0  0
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 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 25 48  1  0  0  0  0
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 48 49  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 50 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(COC1OC(CO)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C1O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O21/c1-14-25(44)28(47)33(57-35-29(48)27(46)26(45)21(11-37)53-35)36(52-14)56-32-30(49)34(51-13-23(50-2)16-5-7-18(40)20(42)10-16)54-22(12-38)31(32)55-24(43)8-4-15-3-6-17(39)19(41)9-15/h3-10,14,21-23,25-42,44-49H,11-13H2,1-2H3

> <INCHI_KEY>
VNIODXKKMXLOHD-UHFFFAOYSA-N

> <FORMULA>
C36H48O21

> <MOLECULAR_WEIGHT>
816.759

> <EXACT_MASS>
816.268808566

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.57717436967377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.227279928666666

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.50858122599656

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907595350465188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428906274

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
186.77510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   11   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   27   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   25    6   49                                                  
CONECT   49   48                                                            
CONECT   50    3   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   50                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
4-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₈O₂₁

Average Mass

816.7590 Da

Monoisotopic Mass

816.26881 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(COC1OC(CO)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C1O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C36H48O21/c1-14-25(44)28(47)33(57-35-29(48)27(46)26(45)21(11-37)53-35)36(52-14)56-32-30(49)34(51-13-23(50-2)16-5-7-18(40)20(42)10-16)54-22(12-38)31(32)55-24(43)8-4-15-3-6-17(39)19(41)9-15/h3-10,14,21-23,25-42,44-49H,11-13H2,1-2H3

InChI Key

VNIODXKKMXLOHD-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
Lamium purpureum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Benzylether
Catechol
Styrene
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Oxane
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Organoheterocyclic compound
Acetal
Primary alcohol
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.13	ALOGPS
logP	-1.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	186.78 m³·mol⁻¹	ChemAxon
Polarizability	77.58 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-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0198904)

MOL for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0198904 (4-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)