NP-MRD: Showing NP-Card for 5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid (NP0214348)

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Record Information

Version

2.0

Created at

2022-09-05 13:37:19 UTC

Updated at

2022-09-05 13:37:19 UTC

NP-MRD ID

NP0214348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid

Description

5-{[3-(3,5-Dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. 5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid is found in Codonopsis pilosula. 5-{[3-(3,5-Dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500382D          

 58 61  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -8.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    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
    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
    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
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -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
    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
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  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
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 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
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
  3 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
 51 52  1  0  0  0  0
 50 53  1  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  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -6.9209   -1.7737   -3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -1.5034   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130   -0.7711   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2328   -0.3136   -1.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    0.4431   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    0.8588   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    1.5570   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    2.2197   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    1.6609    0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.8342   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    2.5084   -1.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    1.2415    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -0.0480   -0.6839 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9794   -0.9287   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    0.2054   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.0309   -2.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -0.9656   -4.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -2.2094   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058   -0.7187   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -1.1664    0.8381 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6277   -0.5641    1.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8526   -1.0845    1.2323 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9167   -0.0107    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1399   -0.6690    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3494    0.1174    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762    1.3308    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5735   -0.5383    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7576   -0.1886    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4299    1.0734    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8569    2.3070   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5912    3.4927   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9478    3.4610    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6473    4.6411    0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5690    2.2477    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8368    1.0934    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -2.0090    0.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0931   -2.4984   -0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9551   -3.1972    0.4227 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7517   -4.0542   -0.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -2.6886    0.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5705   -2.9884    2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    0.6838    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8667    0.2122    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1142    0.5219    2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442    1.2600    2.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -0.5116   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9359   -0.9745    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1552   -0.2447    0.4022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4909    0.1873    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7777    0.6116    1.8318 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8826    2.0196    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1272    2.5818    1.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8195   -0.2410    1.1831 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4766    0.4483    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2247   -1.4863    0.5534 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6219   -2.2526    1.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1454   -1.0016   -0.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7555   -0.2393   -1.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180   -0.8008   -4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7210   -2.3863   -4.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9130   -2.2259   -3.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897   -0.5236   -2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    0.4970   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035    1.6902   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    2.3412    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    3.2959   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    1.1241    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    2.0139   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919   -1.9696   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.5551   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -0.9720    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    0.4513   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    1.0799   -2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -2.9854   -2.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -0.8930    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -1.7385    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126    0.4465    2.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473    0.7407    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4453   -1.6940    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5021   -1.0657   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8012    2.3561   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0866    4.4324   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    5.1364    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    2.2157    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3343    0.1232    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -1.5222   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922   -2.7197   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -3.7255    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575   -4.7500   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -3.1745    0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -3.8630    2.4926 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>
NP0214348

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O20/c1-38(15-26(41)42,58-37-34(50)32(48)30(46)25(56-37)18-54-27(43)11-8-19-6-9-21(40)10-7-19)16-28(44)53-12-4-5-20-13-22(51-2)35(23(14-20)52-3)57-36-33(49)31(47)29(45)24(17-39)55-36/h4-11,13-14,24-25,29-34,36-37,39-40,45-50H,12,15-18H2,1-3H3,(H,41,42)

> <INCHI_KEY>
RBNLIMVPEJFQEZ-UHFFFAOYSA-N

> <FORMULA>
C38H48O20

> <MOLECULAR_WEIGHT>
824.782

> <EXACT_MASS>
824.273893946

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.36851498495662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-0.1954445899999993

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.397296481391221

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.918239929572475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395386273749

> <JCHEM_POLAR_SURFACE_AREA>
307.11999999999995

> <JCHEM_REFRACTIVITY>
194.85160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.105 -10.986   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.565 -13.654   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.025 -13.654   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.255 -12.320   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.255 -14.987   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003 -28.490   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
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   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29                                                       
CONECT   36   22   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   20   41                                                  
CONECT   41   40                                                            
CONECT   42    5   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43    3   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   48   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₈H₄₈O₂₀

Average Mass

824.7820 Da

Monoisotopic Mass

824.27389 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H48O20/c1-38(15-26(41)42,58-37-34(50)32(48)30(46)25(56-37)18-54-27(43)11-8-19-6-9-21(40)10-7-19)16-28(44)53-12-4-5-20-13-22(51-2)35(23(14-20)52-3)57-36-33(49)31(47)29(45)24(17-39)55-36/h4-11,13-14,24-25,29-34,36-37,39-40,45-50H,12,15-18H2,1-3H3,(H,41,42)

InChI Key

RBNLIMVPEJFQEZ-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
Codonopsis pilosula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

O-methoxybenzoic acid or derivatives
Benzoate ester
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Toluene
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.85	ALOGPS
logP	-0.2	ChemAxon
logS	-3.6	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	9	ChemAxon
Polar Surface Area	307.12 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	194.85 m³·mol⁻¹	ChemAxon
Polarizability	81.37 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 5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid (NP0214348)

MOL for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

3D MOL for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

3D SDF for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

3D-SDF for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

PDB for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

3D PDB for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

SMILES for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

INCHI for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

Structure for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)

3D Structure for NP0214348 (5-{[3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-3-methyl-5-oxo-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}pentanoic acid)