NP-MRD: Showing NP-Card for 6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0188965)

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Record Information

Version

2.0

Created at

2022-09-04 05:22:49 UTC

Updated at

2022-09-04 05:22:49 UTC

NP-MRD ID

NP0188965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

6-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Veronica persica and Veronica pulvinaris. 6-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516072D          

 57 61  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   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
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
    1.2208   -5.7308    4.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -5.8487    5.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528   -4.8379    5.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -3.6894    4.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -2.6799    4.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -1.4490    3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -1.1980    2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.0717    2.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275    0.9294    2.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.3106    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    1.4620    0.7407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1393    2.2315    1.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4623    3.4213    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835    4.1537    2.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    2.7289    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.7392   -0.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0909    2.1067   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    2.0001   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    2.3744   -3.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    3.7486   -3.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    4.8120   -3.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060    6.1032   -3.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    6.3891   -4.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    7.7135   -4.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    5.3420   -4.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016    5.5629   -4.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723    4.0326   -4.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    0.4630   -0.4037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9068   -0.2676    0.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -1.4833    0.6133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7220   -1.3654    1.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6105   -2.3752    1.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8504   -2.0819    1.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -2.0553    3.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133   -3.6865    1.5715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7594   -4.7710    1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870   -3.8514    1.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0663   -4.9377    1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.5863    1.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2370    2.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    1.0142   -0.6103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4004    0.1693   -1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.7831   -2.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1843    0.9299   -2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.9457   -3.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0648    2.0820   -3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    3.0932   -4.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    1.6994   -4.6994 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2084    2.6874   -5.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    0.3191   -4.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5587   -0.5844   -4.7030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    0.0056   -3.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4610   -1.3545   -3.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -2.8598    4.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -4.0011    5.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -4.9926    5.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128   -6.1936    6.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -6.5075    4.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -5.7110    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -4.7363    4.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -3.5825    3.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.6919    3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -1.9094    2.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    2.0953    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    1.6243    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    4.0294    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.1052    2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    4.7524    1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524    1.4546    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9678    2.7414   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429    0.9902   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.6622   -3.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    2.2158   -3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951    4.5818   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633    6.9359   -3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    8.0153   -4.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    6.4883   -5.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    3.2613   -4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -0.0797   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -1.6888   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -2.3502    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6402   -2.8110    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941   -1.0588    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -1.1181    3.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -3.7220    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -5.5615    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -4.1228    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -4.8284    2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.7545    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.4937    3.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    1.9731   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    1.7913   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    2.8843   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5797    1.1556   -3.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    2.3078   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    3.9430   -3.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    1.7235   -5.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9348    3.3436   -4.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.2358   -5.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3130   -1.7349   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0739   -2.0364    4.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -4.1612    6.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -6.3948    6.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 95  1  0
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 49 98  1  0
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 51100  1  0
 52101  1  6
 53102  1  0
 54103  1  0
 55104  1  0
 57105  1  0
M  END


  Mrv1533004241516072D          

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    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
  5 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O21/c1-50-20-11-15(3-6-18(20)41)4-7-24(43)55-31-23(14-39)54-36(51-9-8-16-2-5-17(40)19(42)10-16)33(57-35-30(49)28(47)26(45)22(13-38)53-35)32(31)56-34-29(48)27(46)25(44)21(12-37)52-34/h2-7,10-11,21-23,25-42,44-49H,8-9,12-14H2,1H3

> <INCHI_KEY>
NBAYMEQYKNNXNT-UHFFFAOYSA-N

> <FORMULA>
C36H48O21

> <MOLECULAR_WEIGHT>
816.759

> <EXACT_MASS>
816.268808566

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.06402352420062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.8524261959999984

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.003076011413107

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.306330569587914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760371

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
186.84240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20                                                       
CONECT   28   16   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   11   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54    5   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
6-[2-(3,4-Dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₄₈O₂₁

Average Mass

816.7590 Da

Monoisotopic Mass

816.26881 Da

IUPAC Name

6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(CO)OC(OCCC3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C36H48O21/c1-50-20-11-15(3-6-18(20)41)4-7-24(43)55-31-23(14-39)54-36(51-9-8-16-2-5-17(40)19(42)10-16)33(57-35-30(49)28(47)26(45)22(13-38)53-35)32(31)56-34-29(48)27(46)25(44)21(12-37)52-34/h2-7,10-11,21-23,25-42,44-49H,8-9,12-14H2,1H3

InChI Key

NBAYMEQYKNNXNT-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
Veronica persica	LOTUS Database	35616633
Veronica pulvinaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactone
Lactam
Carboxamide group
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.47	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	186.84 m³·mol⁻¹	ChemAxon
Polarizability	79.06 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-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0188965)

MOL for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0188965 (6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)