NP-MRD: Showing NP-Card for n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid (NP0284605)

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Record Information

Version

2.0

Created at

2022-09-09 12:23:12 UTC

Updated at

2022-09-09 12:23:13 UTC

NP-MRD ID

NP0284605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid

Description

N-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid is found in Phyllanthus acidus. N-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506242D          

 55 60  0  0  0  0            999 V2000
    4.3485   -1.0164    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 C   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 O   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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    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
    5.1735    1.8414    0.0000 O   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    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    1.1270    0.0000 O   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
    6.8235    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
    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
   -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
    0.7145    2.0625    0.0000 O   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
    1.5152    1.6455    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
    2.4685    1.8646    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 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
   -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
   -2.8579    0.0000    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
   -3.5724    1.2375    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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -2.1434    3.7125    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  4 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
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 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
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 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  1  0  0  0  0
 44 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
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -8.6880   -3.2888    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738   -1.9773    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9696   -1.6651   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4407   -1.1069    1.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1056    0.1726    0.9206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5584    1.3102    1.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8746    1.0779    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4009    2.5839    1.0333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4615    2.5979    0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992    2.4644    0.2780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4565    3.8165    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    4.6002   -0.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490    1.6032    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124    0.2961    0.6467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3674    0.1212   -0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -0.9124   -0.9468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2901   -0.4615   -1.7666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0861   -0.3408   -1.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.8154   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317    1.8533   -1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009    0.8797   -0.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3170    0.5876    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.9254    2.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7783    0.9489    3.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.0634    1.5952 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1968   -0.9924    2.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.8083    0.3407 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9243   -0.0372   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812   -1.2184   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -0.5391    0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8033   -1.5303    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2614   -1.3490    0.9299 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8416   -0.7291    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -0.5154   -0.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0709   -0.1660   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1023   -0.4914   -0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238   -1.1743   -1.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4888   -0.0959   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.6492    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1682    1.0310    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1695    0.6682   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4830    1.0550    0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7923   -0.0783   -1.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4792   -0.4594   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8027    0.6610   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    0.1544   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    0.5021    1.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0951    0.5607    2.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -1.3514   -2.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -1.3106   -3.8410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2278   -2.2686   -4.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5819   -1.4803   -3.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1679   -0.2176   -2.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2569   -1.9995   -1.6745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6218   -3.2152   -1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6557   -3.6990    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9150   -4.0475    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530   -3.2062    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9826   -1.4035    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6939    0.3168   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9082    1.4019    2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2837    1.8892    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4529    3.4923    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1326    3.2594    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    2.0249   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656    3.6567   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    4.2749    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353    5.3662   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0321   -0.4218    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -1.3620    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095    0.5550   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    1.9251   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500    1.1766    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -0.5137    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    1.9717    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744    1.8309    3.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801   -0.6128    3.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -1.7127    0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    0.5076   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.7851   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -1.4895    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455   -2.5899    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840   -2.3474    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -1.1191    2.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369   -1.0877    3.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    0.3605    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6215   -1.1212   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0583    0.9278    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4189    1.6147    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1376    0.4906    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5655   -0.3693   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951   -1.0552   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    1.2661    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    1.2515   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    1.5028    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    1.4969    2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -2.3520   -2.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -0.8634   -3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2232   -2.1165   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53102  1  0
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  6 61  1  1
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 45 93  1  0
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 34 87  1  6
 39 88  1  0
 40 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
M  END


  Mrv1533004201506242D          

 55 60  0  0  0  0            999 V2000
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    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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 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
    5.1735    1.8414    0.0000 O   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    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   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
    1.5152    1.6455    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
    2.4685    1.8646    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 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
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    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
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   -4.2868    3.3000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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
   -2.1434    3.7125    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  4 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
 23 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 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
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 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  1  0  0  0  0
 44 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
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC3CC(CC(O)C3(O)C2O)C(=O)OC2CC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)OCC1OC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO19/c1-13-10-34(50-12-21(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)20(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)

> <INCHI_KEY>
SPRYEKDHDUXDAU-UHFFFAOYSA-N

> <FORMULA>
C35H49NO19

> <MOLECULAR_WEIGHT>
787.765

> <EXACT_MASS>
787.289878362

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.21611960690203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-3.7507706473333364

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.507971661848243

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.494339214905724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.517894919931331

> <JCHEM_POLAR_SURFACE_AREA>
320.91999999999996

> <JCHEM_REFRACTIVITY>
177.35010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxane]-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       8.117  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.807  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.807   2.104   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.347   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.117   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.657   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.427   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.657   3.437   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.967   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.737   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.277   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.047   2.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.587   2.104   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.277   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.737   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.132  -0.476   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.828   3.072   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.608   3.481   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.335   1.540   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  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -5.335   6.160   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      -4.001   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18   27                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    4   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    4   28                                                  
CONECT   28   27                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
N-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidate	Generator

Chemical Formula

C₃₅H₄₉NO₁₉

Average Mass

787.7650 Da

Monoisotopic Mass

787.28988 Da

IUPAC Name

2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate

Traditional Name

2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxane]-6-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CC2(OC3CC(CC(O)C3(O)C2O)C(=O)OC2CC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)OCC1OC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H49NO19/c1-13-10-34(50-12-21(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)20(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38)

InChI Key

SPRYEKDHDUXDAU-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
Phyllanthus acidus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.4	ALOGPS
logP	-3.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.49	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	320.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.35 m³·mol⁻¹	ChemAxon
Polarizability	78.22 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid (NP0284605)

MOL for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D MOL for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D SDF for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D-SDF for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

PDB for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D PDB for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

SMILES for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

INCHI for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

Structure for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D Structure for NP0284605 (n-{2-[(6-{[3,3a,4-trihydroxy-5'-(4-hydroxybenzoyloxy)-4'-methyl-hexahydrospiro[1-benzofuran-2,2'-oxan]-6-yl]carbonyloxy}-2,3,4-trihydroxycyclohexyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)