NP-MRD: Showing NP-Card for {6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0222037)

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Record Information

Version

2.0

Created at

2022-09-05 23:45:55 UTC

Updated at

2022-09-05 23:45:55 UTC

NP-MRD ID

NP0222037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

Description

{6-[(3,4-Dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)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. {6-[(3,4-Dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171513392D          

 58 62  0  0  0  0            999 V2000
    7.8458   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -5.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481   -5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -4.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -5.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -4.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -5.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -6.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -4.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -5.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -5.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -8.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835   -8.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -0.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -3.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196   -4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -3.9456    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 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
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  1  0  0  0  0
  5 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END


  Mrv1533004171513392D          

 58 62  0  0  0  0            999 V2000
    7.8458   -5.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612   -5.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481   -5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6635   -5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -4.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965   -5.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -4.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -5.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410   -6.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -4.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -2.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -5.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -5.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -5.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -7.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017   -7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -8.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835   -8.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -3.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -2.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032   -1.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -2.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9222   -1.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2219   -3.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6196   -4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4042   -3.9456    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  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
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
 23 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
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 23 53  1  0  0  0  0
 53 54  1  0  0  0  0
  5 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(O)C(CO)OC2(CO)OCC2(OC3OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O21/c1-51-22-12-19(4-9-21(22)42)6-11-27(44)55-34-30(47)24(14-39)56-36(34,16-40)53-17-37(33(50)29(46)23(13-38)57-37)58-35-32(49)31(48)28(45)25(54-35)15-52-26(43)10-5-18-2-7-20(41)8-3-18/h2-12,23-25,28-35,38-42,45-50H,13-17H2,1H3

> <INCHI_KEY>
JBXOUDAZUBZWQI-UHFFFAOYSA-N

> <FORMULA>
C37H46O21

> <MOLECULAR_WEIGHT>
826.754

> <EXACT_MASS>
826.253158501

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
81.06372910606828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.8221511823333343

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.989429303260602

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.270445192896457

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649094944190699

> <JCHEM_POLAR_SURFACE_AREA>
330.51

> <JCHEM_REFRACTIVITY>
191.1852

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate

> <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      14.646  -9.902   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.181 -10.378   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.036  -9.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.572  -9.823   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.427  -8.793   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.963  -9.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.818  -8.238   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.354  -8.714   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.033 -10.220   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.209  -7.684   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.745  -8.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.269  -9.624   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.174 -10.870   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.729  -9.624   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.176 -10.870   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.450 -12.277   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.253  -8.159   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.499  -7.254   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.743  -5.913   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.797  -5.896   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.255  -5.913   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.471  -4.587   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.227  -3.245   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.813  -2.634   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.423  -3.552   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.246  -5.082   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.482  -6.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.305  -7.530   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.542  -8.448   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.365  -9.978   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.951 -10.589   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.601 -10.896   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.424 -12.426   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.660 -13.344   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.483 -14.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.720 -15.792   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.133 -15.180   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.369 -16.098   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.310 -13.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.074 -12.732   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.896  -5.388   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.132  -6.307   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.073  -3.859   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.486  -3.247   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.836  -2.940   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.013  -1.411   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.482  -4.137   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.718  -3.219   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.188  -3.680   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.322  -2.637   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.227  -1.760   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.119  -0.504   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.687  -1.776   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.769  -0.539   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.748  -7.286   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.212  -6.810   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.357  -7.841   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.821  -7.365   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11   19   21                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   47   53                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   27   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   25   46                                                  
CONECT   46   45                                                            
CONECT   47   23   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   23   54                                                  
CONECT   54   53                                                            
CONECT   55    5   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

View in JSmol

Synonyms

Value	Source
{6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₇H₄₆O₂₁

Average Mass

826.7540 Da

Monoisotopic Mass

826.25316 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(O)C(CO)OC2(CO)OCC2(OC3OC(COC(=O)C=CC4=CC=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C37H46O21/c1-51-22-12-19(4-9-21(22)42)6-11-27(44)55-34-30(47)24(14-39)56-36(34,16-40)53-17-37(33(50)29(46)23(13-38)57-37)58-35-32(49)31(48)28(45)25(54-35)15-52-26(43)10-5-18-2-7-20(41)8-3-18/h2-12,23-25,28-35,38-42,45-50H,13-17H2,1H3

InChI Key

JBXOUDAZUBZWQI-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

Not Available

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
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
C-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenol ether
Phenoxy compound
Styrene
Anisole
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Ketal
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
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	-0.15	ALOGPS
logP	-0.82	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	330.51 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	191.19 m³·mol⁻¹	ChemAxon
Polarizability	81.06 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 {6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0222037)

MOL for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0222037 ({6-[(3,4-dihydroxy-2-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]methyl}-5-(hydroxymethyl)oxolan-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)