NP-MRD: Showing NP-Card for {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate (NP0322955)

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Record Information

Version

2.0

Created at

2022-09-12 02:03:41 UTC

Updated at

2022-09-12 02:03:41 UTC

NP-MRD ID

NP0322955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate

Description

{6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. {6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate is found in Meehania urticifolia. {6-[(2-{4-[11-(Acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121517082D          

 56 59  0  0  0  0            999 V2000
    8.2663    6.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914    5.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278    5.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755    5.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234    4.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   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
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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 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
    2.1434    2.0625    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
    2.1434   -1.2375    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   -2.8875    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 O   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
    4.2868    0.8250    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 40 53  1  0  0  0  0
 53 54  1  0  0  0  0
 28 55  1  0  0  0  0
 55 56  2  0  0  0  0
 25 56  1  0  0  0  0
M  END

     RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
   -9.9355    4.0764   -2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2720    2.8064   -2.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6578    1.0480   -2.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5244    0.2742   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400   -0.5597   -1.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3478   -1.2730   -1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057   -1.9589   -0.0987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6381   -1.2367    0.9725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -1.7476    1.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3429   -0.9285    1.7544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2215   -1.5592    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -0.9819    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -1.7700   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -1.2461   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    0.1158   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    0.5965   -1.7885 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1441    2.0666   -1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    2.7623   -2.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    4.0458   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    2.3272   -2.1299 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    1.4705   -3.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038    0.9842   -2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544   -0.4689   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301   -0.7890   -0.9752 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640   -0.3583   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6062   -0.5970    0.3833 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1598    0.1317    1.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561   -0.1986    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9657   -0.5630    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7431   -0.8026    0.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0722    1.4697    1.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1981    2.9067    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1425    1.0470    2.8741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -1.2201    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -0.0248    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.0080   -1.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.8752   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    0.3634    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -0.8393    3.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955   -0.1014    3.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3851    1.1760    3.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -0.9954    3.9380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3058   -1.4891    5.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109   -2.1947    3.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3263   -3.2147    3.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4595   -2.5265    0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1110   -1.6309    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3565   -2.8024   -0.7893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5374   -3.3547   -0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7405   -1.4762   -1.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8101   -0.9145   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7017    4.8767   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0342    3.9366   -3.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9529    2.1380   -2.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6796    3.0744   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    0.8792   -2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4287   -0.4313   -3.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478    0.1203   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185   -2.8861   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2908   -2.7128    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    0.1011    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -2.8384    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -1.8817   -1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    0.2641   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    2.4121   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    2.4397   -2.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    2.6964   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.5951   -3.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    2.0313   -4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891    1.5717   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    1.2260   -3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -1.0588   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -0.8747   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6216   -1.6848    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0899    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9137    1.1677    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3260   -0.3965    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4125   -0.6924   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    0.8961   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5572   -1.4342    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1466    0.2933    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511   -0.8446    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -2.0978    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -2.4403   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -0.9853    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    3.3357    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771    3.0946    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4836    3.4869    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -1.6884    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -1.9785   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.1120    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43101  1  0
 42100  1  0
M  END


  Mrv0541 04121517082D          

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 28 55  1  0  0  0  0
 55 56  2  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)CC)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H59N3O15/c1-6-20(3)36(50)41-16-8-14-40-28(43)17-26(39-15-13-25(18-41)53-22(5)42)23-9-11-24(12-10-23)54-38-35(33(48)30(45)21(4)52-38)56-37-34(49)32(47)31(46)27(55-37)19-51-29(44)7-2/h9-12,20-21,25-27,30-35,37-39,45-49H,6-8,13-19H2,1-5H3,(H,40,43)

> <INCHI_KEY>
HYYBIMNJVBENSP-UHFFFAOYSA-N

> <FORMULA>
C38H59N3O15

> <MOLECULAR_WEIGHT>
797.896

> <EXACT_MASS>
797.394618212

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
82.27039166651994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(2-{4-[11-(acetyloxy)-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-0.7379919710000022

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.720831116179273

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.098752505280173

> <JCHEM_PKA_STRONGEST_BASIC>
6.802854778817558

> <JCHEM_POLAR_SURFACE_AREA>
252.10999999999996

> <JCHEM_REFRACTIVITY>
194.22090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(2-{4-[11-(acetyloxy)-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      15.430  12.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.005  12.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.797  10.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.015   9.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.372   9.987   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.154  10.930   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      12.164   8.462   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.670   8.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.440   7.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.410   6.304   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19    7                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15   26   56                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   55                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   42   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   40   54                                                  
CONECT   54   53                                                            
CONECT   55   28   56                                                       
CONECT   56   55   25                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Value	Source
{6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoic acid	Generator

Chemical Formula

C₃₈H₅₉N₃O₁₅

Average Mass

797.8960 Da

Monoisotopic Mass

797.39462 Da

IUPAC Name

{6-[(2-{4-[11-(acetyloxy)-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate

Traditional Name

{6-[(2-{4-[11-(acetyloxy)-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridecan-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)N1CCCNC(=O)CC(NCCC(C1)OC(C)=O)C1=CC=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)CC)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C38H59N3O15/c1-6-20(3)36(50)41-16-8-14-40-28(43)17-26(39-15-13-25(18-41)53-22(5)42)23-9-11-24(12-10-23)54-38-35(33(48)30(45)21(4)52-38)56-37-34(49)32(47)31(46)27(55-37)19-51-29(44)7-2/h9-12,20-21,25-27,30-35,37-39,45-49H,6-8,13-19H2,1-5H3,(H,40,43)

InChI Key

HYYBIMNJVBENSP-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
Meehania urticifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Humulane sesquiterpenoid
Sesquiterpenoid
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.99	ALOGPS
logP	-0.74	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	6.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	252.11 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	194.22 m³·mol⁻¹	ChemAxon
Polarizability	82.27 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

75080038

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-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate (NP0322955)

MOL for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

3D MOL for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

3D SDF for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

3D-SDF for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

PDB for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

3D PDB for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

SMILES for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

INCHI for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

Structure for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)

3D Structure for NP0322955 ({6-[(2-{4-[11-(acetyloxy)-4-hydroxy-9-(2-methylbutanoyl)-1,5,9-triazacyclotridec-4-en-2-yl]phenoxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl propanoate)