NP-MRD: Showing NP-Card for 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid (NP0241267)

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Record Information

Version

2.0

Created at

2022-09-07 01:18:02 UTC

Updated at

2022-09-07 01:18:02 UTC

NP-MRD ID

NP0241267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid

Description

3-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid is found in Campanula barbata. 3-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521512D          

 57 60  0  0  0  0            999 V2000
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
   -4.6993   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -8.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 O   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   -8.2500    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
   -3.5724   -9.4875    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
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -10.7250    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  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -13.2000    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
   -6.4302   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   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
    0.0000   -2.4750    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   -1.6500    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   -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 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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  3 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
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -6.8503    0.7338   -4.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4675    0.8342   -2.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290    0.9941   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795    1.0615   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229    1.2239   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110    1.3578   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487    1.2317    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    0.8907    1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.3061    1.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.3243    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.7148    0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -1.5414    1.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589   -1.2881    1.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9143   -2.7119    1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096   -0.6384    2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    0.6141    3.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    0.6355    3.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    1.8819    3.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -0.6887    0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.4734    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4576   -1.1841   -0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -1.0002   -0.9509 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4339   -2.3695   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8858   -0.1563   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4943   -1.5086    1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2787   -0.6545    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1087   -0.2845   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068   -0.0448   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9433    1.0197   -2.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5790    1.3417   -2.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2974    1.1131   -2.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675    1.0213    0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9185    1.1822    1.9086 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3157    1.2426   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140    1.3116    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7118    1.2447    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3382    1.3393    1.9171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    1.0850   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7896    1.0162   -0.4077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5288   -0.1807   -0.2640 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3026   -0.0837    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6362    0.7875   -2.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8765    0.9852   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    1.6522   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    1.4303   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836    1.6953    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    0.6484    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -2.0161    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9273   -2.5858    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680   -3.1766    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -3.2379    2.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -0.6317    3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -1.3964    3.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4737   -0.8226    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838   -0.4691   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356   -3.0008   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2241   -0.5156   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8717    0.9818    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    1.7121    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    1.6916   -1.4623 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>
NP0241267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CCOC(=O)CC(C)(CC(O)=O)OC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O20/c1-37(14-25(42)43,57-36-32(50)30(48)34(24(17-39)54-36)55-26(44)10-7-18-5-8-20(40)9-6-18)15-27(45)52-11-3-4-19-12-21(41)33(22(13-19)51-2)56-35-31(49)29(47)28(46)23(16-38)53-35/h3-10,12-13,23-24,28-32,34-36,38-41,46-50H,11,14-17H2,1-2H3,(H,42,43)

> <INCHI_KEY>
WEAINGHWXNJUEY-UHFFFAOYSA-N

> <FORMULA>
C37H46O20

> <MOLECULAR_WEIGHT>
810.755

> <EXACT_MASS>
810.258243881

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
80.18731297205387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-0.3413386459999994

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.234541476447404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9186072308603217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395386267622

> <JCHEM_POLAR_SURFACE_AREA>
318.12

> <JCHEM_REFRACTIVITY>
190.36930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid

> <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                                  
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HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
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HETATM   12  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
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HETATM   43  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
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HETATM   55  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   20   41                                                  
CONECT   41   40                                                            
CONECT   42    5   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    3   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

View in JSmol

Synonyms

Value	Source
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₃₇H₄₆O₂₀

Average Mass

810.7550 Da

Monoisotopic Mass

810.25824 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CCOC(=O)CC(C)(CC(O)=O)OC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C(O)C2O)=CC(O)=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H46O20/c1-37(14-25(42)43,57-36-32(50)30(48)34(24(17-39)54-36)55-26(44)10-7-18-5-8-20(40)9-6-18)15-27(45)52-11-3-4-19-12-21(41)33(22(13-19)51-2)56-35-31(49)29(47)28(46)23(16-38)53-35/h3-10,12-13,23-24,28-32,34-36,38-41,46-50H,11,14-17H2,1-2H3,(H,42,43)

InChI Key

WEAINGHWXNJUEY-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
Campanula barbata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Methoxyphenol
Tricarboxylic acid or derivatives
Phenol ether
Phenoxy compound
Styrene
Anisole
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Polyol
Carboxylic acid derivative
Acetal
Ether
Alcohol
Carbonyl group
Primary 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	0.8	ALOGPS
logP	-0.34	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	318.12 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	190.37 m³·mol⁻¹	ChemAxon
Polarizability	80.19 Å³	ChemAxon
Number of Rings	4	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-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid (NP0241267)

MOL for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D MOL for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D SDF for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D-SDF for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

PDB for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D PDB for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

SMILES for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

INCHI for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

Structure for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)

3D Structure for NP0241267 (3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5-{[3-(3-hydroxy-5-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxopentanoic acid)