NP-MRD: Showing NP-Card for 4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate (NP0273915)

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Record Information

Version

2.0

Created at

2022-09-08 21:06:48 UTC

Updated at

2022-09-08 21:06:48 UTC

NP-MRD ID

NP0273915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate

Description

Phyllanthoside belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate is found in Phyllanthus acuminatus. Based on a literature review very few articles have been published on Phyllanthoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082223062D          

 57 63  0  0  0  0            999 V2000
   -5.0013    4.5375    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
   -5.7158    3.3000    0.0000 O   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
   -4.2868    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
   -5.7158    2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -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
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 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
   -4.2868   -1.6500    0.0000 O   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
   -4.2868   -0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    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
   -2.8579    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  2  0  0  0  0
  2  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
  6  8  1  0  0  0  0
  8  9  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 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
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 13 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 11 56  1  0  0  0  0
  5 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

109115  0  0  0  0  0  0  0  0999 V2000
   -8.2622    2.8747   -2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6587    2.3596   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3554    3.0173    0.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2339    1.1073   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5669    0.5557    0.8569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2266    0.2825    1.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8760    1.4387    2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -0.1820    0.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5118    0.7864   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    0.6654   -0.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6520    0.3949   -1.5518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2517    0.3667   -1.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -0.5918   -2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.5755   -2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.5312   -1.9852 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7033   -1.3545   -3.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.1072   -2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.8738   -1.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5404   -1.9067   -0.5417 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5764   -0.7538   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -1.8427    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -2.0641    0.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3093   -1.5483    1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118   -2.2277    1.9053 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7290   -1.5164    1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -1.0935    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -1.3556    3.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655   -0.3433    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0841   -0.0284    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2523    0.7175    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247    1.1462    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3451    1.8662    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5068    2.1687   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5388    1.7436   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4327    1.0344   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -3.6395    1.3745 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4729   -3.6577    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -4.1454    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -3.4057    0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -1.3099   -0.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6028   -0.3538   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.1400   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    1.5802   -2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    2.5144   -1.9437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2995    3.7240   -2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    2.9052   -0.4959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9875    3.9143   -0.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    1.7898    0.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9885    2.2751    1.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592    2.2685    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380    2.8147    4.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.7881    3.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9423   -0.8710   -0.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9406   -1.6589    0.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4259   -2.5908   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1418   -0.8255    0.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0490   -0.6600   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2265    2.5531   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9529    2.4137   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3277    3.9748   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1738    1.1713    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4612   -0.5368    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6915    1.9534    2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -0.9844    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -0.2839    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -0.4738   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    0.5374   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811   -0.9285   -4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -2.4208   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.4888   -3.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    0.0015   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -2.9069   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -2.8738   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.9807    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649    0.1492   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -1.5453    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.4534    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -2.3337    3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3236   -0.3619   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1866    0.9572    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0638    2.1686    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818    2.7278   -0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6845    1.9940   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1941   -4.3321    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839   -2.8401   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834   -3.6165    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -4.6138   -0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -4.0299    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267   -5.2013    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716   -0.0135   -2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123   -0.0422   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658    2.1203   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322    4.6676   -2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    3.7807   -3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    3.6873   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(CC1OC(=O)\C=C\C1=CC=CC=C1)OC1CC(CCC1C21CO1)C(=O)OC1OC(C)C(O)C(OC(C)=O)C1OC1OC(C)C(O)C(OC(C)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+

> <INCHI_KEY>
VOTNXJVGRXZYOA-SDNWHVSQSA-N

> <FORMULA>
C40H52O17

> <MOLECULAR_WEIGHT>
804.839

> <EXACT_MASS>
804.320450214

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.1138413851078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate

> <JCHEM_LOGP>
2.8920216163333308

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.940626343104167

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211850000958004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6269680652139735

> <JCHEM_POLAR_SURFACE_AREA>
224.56999999999996

> <JCHEM_REFRACTIVITY>
190.18470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.132  -0.476   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.807   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.347   2.104   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.117   3.437   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.657   3.437   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.427   4.771   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.427   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.967   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.737   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.277   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.047  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.277  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.737  -1.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.967  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.117   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.657   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.807  -0.564   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.812   3.522   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.276   3.046   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   56                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   56                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   51                                                  
CONECT   14   13   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   42   43                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   27   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   25                                                       
CONECT   43   25   21   44   45                                             
CONECT   44   43   45                                                       
CONECT   45   44   43                                                       
CONECT   46   14   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   13   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   11    5   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₁₇

Average Mass

804.8390 Da

Monoisotopic Mass

804.32045 Da

IUPAC Name

4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(CC1OC(=O)\C=C\C1=CC=CC=C1)OC1CC(CCC1C21CO1)C(=O)OC1OC(C)C(O)C(OC(C)=O)C1OC1OC(C)C(O)C(OC(C)=O)C1O

InChI Identifier

InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+

InChI Key

VOTNXJVGRXZYOA-SDNWHVSQSA-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
Phyllanthus acuminatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Styrene
Ketal
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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	2.89	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	224.57 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	190.18 m³·mol⁻¹	ChemAxon
Polarizability	82.11 Å³	ChemAxon
Number of Rings	7	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

C00011910

Chemspider ID

4516098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5363794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate (NP0273915)

MOL for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

3D MOL for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

3D SDF for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

3D-SDF for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

PDB for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

3D PDB for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

SMILES for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

INCHI for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

Structure for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)

3D Structure for NP0273915 (4-(acetyloxy)-3-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl 5-methyl-4-{[(2e)-3-phenylprop-2-enoyl]oxy}-hexahydrodispiro[oxane-2,2'-[1]benzofuran-3',2''-oxirane]-6'-carboxylate)