NP-MRD: Showing NP-Card for 4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate (NP0221740)

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Record Information

Version

2.0

Created at

2022-09-05 23:23:41 UTC

Updated at

2022-09-05 23:23:41 UTC

NP-MRD ID

NP0221740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate

Description

4,5,26-Trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]Heptacosan-25-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. 4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate is found in Ipomoea squamosa. 4,5,26-Trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]Heptacosan-25-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161509162D          

 54 57  0  0  0  0            999 V2000
    1.6721   -4.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -3.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -1.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    1.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0156    1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190    0.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063    1.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -2.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -2.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -1.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7827    0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9836   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    1.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1726    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599    4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    3.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 39 42  1  0  0  0  0
 35 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
    4.2879    2.6229   -6.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    2.3051   -4.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    2.8276   -3.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    3.7514   -3.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    2.4939   -2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    3.0071   -1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    1.6346   -2.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    1.3463   -0.9134 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3278   -0.1020   -0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1700   -0.2943    0.5863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -0.9364    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.3792   -0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -1.1178    1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -1.7426    1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075   -1.9407    2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201   -1.5135    4.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528   -1.7149    5.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9403   -2.3850    4.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534   -2.8274    3.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138   -2.6185    2.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -0.8586   -0.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7149   -1.6461   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -2.9396   -1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780   -4.0659   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203   -4.9822   -0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -4.2029   -1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -5.6499   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -5.7804   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -6.6727   -2.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -4.8413   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -3.8695   -2.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -3.1780   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -2.2623   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -1.2614   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7308    0.4865    0.8164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1964   -0.3264    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993   -0.1284    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    1.2438    2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    1.7854    1.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    2.6272    0.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5583    3.9044    0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    4.1580    1.7958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1887    5.5275    2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    4.0981    2.3597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8642    5.2707    3.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.8862    1.2894 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0429    3.5672    1.9400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    2.7421    0.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0167    1.6053    0.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    1.1301    0.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0475   -0.1843   -0.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9521    3.6543   -6.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4035    3.2119   -3.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    4.5075   -3.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    1.9170   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -0.5854   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -0.7235    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0061   -0.9883    4.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280   -1.3779    6.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5947   -2.5485    5.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2009   -3.3502    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7086   -2.9836    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -1.6652    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -1.0854   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917   -1.7916   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -3.9086   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -3.5558   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -6.0679   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -6.2276   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -4.3330   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4830    0.7919   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    0.0808   -0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0327   -1.4133    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -0.0545    2.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507   -0.5014    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592   -0.7852    3.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    1.6437    3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0411    1.1852    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0471    1.9654    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1959    3.4372    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51108  1  1
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  2 58  1  0
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 13 64  1  0
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 20 70  1  0
M  END


  Mrv1533004161509162D          

 54 57  0  0  0  0            999 V2000
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    4.6257   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421   -1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232   -2.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443   -2.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468   -1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0106   -0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139   -1.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7827    0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3710    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9836   -0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7852    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1726    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7633    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599    4.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    3.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 39 42  1  0  0  0  0
 35 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1CCCCCCC(=O)CCC(=O)OCC2OC(OC3C(O)C(O)C(C)OC3O1)C(O)C(OC(=O)C(C)=CC)C2OC(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O14/c1-5-14-28-18-13-8-7-12-17-27(41)20-22-30(42)48-23-29-35(52-31(43)21-19-26-15-10-9-11-16-26)36(53-38(47)24(3)6-2)34(46)39(51-29)54-37-33(45)32(44)25(4)49-40(37)50-28/h6,9-11,15-16,19,21,25,28-29,32-37,39-40,44-46H,5,7-8,12-14,17-18,20,22-23H2,1-4H3

> <INCHI_KEY>
JMFPDJPZDSGILZ-UHFFFAOYSA-N

> <FORMULA>
C40H56O14

> <MOLECULAR_WEIGHT>
760.874

> <EXACT_MASS>
760.367006483

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.30677917351599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
6.218046948

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.886085524111124

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195224498812577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479403310746

> <JCHEM_POLAR_SURFACE_AREA>
193.57999999999998

> <JCHEM_REFRACTIVITY>
193.38070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate

> <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                                  
HETATM    1  C   UNK     0       3.121  -7.702   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.742  -6.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.844  -5.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.465  -3.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.982  -3.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.603  -1.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.120  -1.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.259   0.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.843   1.253   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.326   0.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.428   1.910   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.049   3.403   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.911   1.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.013   2.568   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.496   2.150   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.875   0.658   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.598   3.225   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.081   2.808   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.460   1.315   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.358   0.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.737  -1.252   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.301  -2.889   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.152  -1.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.635  -2.327   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.159  -2.106   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.014  -3.820   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.497  -4.237   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.912  -4.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.291  -6.387   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.429  -4.477   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.050  -2.985   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.567  -2.567   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.220  -1.670   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.599  -3.162   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.322  -0.595   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.805  -1.012   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.907   0.063   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.528   1.555   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.390  -0.354   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.492   0.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.975   0.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.769  -1.847   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.943   0.898   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.045   1.973   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.666   3.465   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.183   3.883   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.768   4.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.389   6.033   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.492   7.108   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.112   8.600   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.215   9.675   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.697   9.258   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.077   7.765   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.974   6.690   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   23   32                                                  
CONECT   32   31    4                                                       
CONECT   33   21   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   35   19   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Value	Source
4,5,26-Trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0,]heptacosan-25-yl 2-methylbut-2-enoic acid	Generator
4,5,26-Trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₄₀H₅₆O₁₄

Average Mass

760.8740 Da

Monoisotopic Mass

760.36701 Da

IUPAC Name

4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate

Traditional Name

4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CCCC1CCCCCCC(=O)CCC(=O)OCC2OC(OC3C(O)C(O)C(C)OC3O1)C(O)C(OC(=O)C(C)=CC)C2OC(=O)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C40H56O14/c1-5-14-28-18-13-8-7-12-17-27(41)20-22-30(42)48-23-29-35(52-31(43)21-19-26-15-10-9-11-16-26)36(53-38(47)24(3)6-2)34(46)39(51-29)54-37-33(45)32(44)25(4)49-40(37)50-28/h6,9-11,15-16,19,21,25,28-29,32-37,39-40,44-46H,5,7-8,12-14,17-18,20,22-23H2,1-4H3

InChI Key

JMFPDJPZDSGILZ-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
Ipomoea squamosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Benzenoid
Oxane
Fatty acyl
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aldehyde
Organic oxygen compound
Organooxygen 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	3.65	ALOGPS
logP	6.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	193.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	193.38 m³·mol⁻¹	ChemAxon
Polarizability	79.31 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

72784165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate (NP0221740)

MOL for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

3D MOL for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

3D SDF for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

3D-SDF for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

PDB for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

3D PDB for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

SMILES for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

INCHI for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

Structure for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)

3D Structure for NP0221740 (4,5,26-trihydroxy-6-methyl-17,20-dioxo-24-[(3-phenylprop-2-enoyl)oxy]-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.0³,⁸]heptacosan-25-yl 2-methylbut-2-enoate)