NP-MRD: Showing NP-Card for phyllaemblic acid (NP0029929)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:25:27 UTC

Updated at

2021-06-29 23:57:36 UTC

NP-MRD ID

NP0029929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phyllaemblic acid

Provided By

JEOL Database JEOL Logo

Description

phyllaemblic acid is found in Phyllanthus emblica. phyllaemblic acid was first documented in 2000 (Zhang, Y.-J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123253D          

 54 57  0  0  0  0            999 V2000
   -1.2294    1.0284   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.0509   -3.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9844    0.1992   -3.3067 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9064    0.2072   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.2859   -1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401    0.5275   -0.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9000    0.5639   -1.6974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9568    1.4808   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.0070   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.1067    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    2.0394   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    3.3189   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    4.2513   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.9124    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    2.6420    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    1.7072    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.6817   -1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -2.4223   -0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8301   -3.9001   -0.6132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9308   -4.1717    0.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6860   -5.6563    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -6.3298    1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -6.2153   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.5945    1.8662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8106   -2.0931    1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4945   -1.6459    2.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.7548    0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -2.0765    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -0.3186    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.6632    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.3771   -5.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.0166   -4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.6816   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.0921   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.6024   -4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8353   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.1137    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    1.5560   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.4369   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    3.6056   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    5.2432   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    4.6402    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    2.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.7182    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -2.3273   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -4.4805   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -4.2487   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.7014    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -7.1556   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -3.7820    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -4.1096    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -1.5701    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -1.8670    3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.6326    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 20  1  0  0  0  0
 26 25  1  0  0  0  0
  5 29  1  0  0  0  0
  9  8  1  0  0  0  0
 15 16  2  0  0  0  0
 29 27  1  0  0  0  0
 13 14  2  0  0  0  0
 16 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11  9  1  0  0  0  0
 14 15  1  0  0  0  0
  5  4  1  6  0  0  0
  3  4  1  0  0  0  0
  2  7  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
 21 22  2  0  0  0  0
 20 19  1  0  0  0  0
 21 23  1  0  0  0  0
 18 19  1  0  0  0  0
 27 28  1  1  0  0  0
 27 18  1  0  0  0  0
 18 45  1  6  0  0  0
 25 27  1  0  0  0  0
 29 30  2  0  0  0  0
 18 17  1  0  0  0  0
  2  3  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 48  1  6  0  0  0
 26 53  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 25 52  1  6  0  0  0
  2 34  1  1  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  7 39  1  6  0  0  0
 23 49  1  0  0  0  0
 28 54  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.2294    1.0284   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.0509   -3.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9844    0.1992   -3.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.2072   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.2859   -1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401    0.5275   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    0.5639   -1.6974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9568    1.4808   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.0070   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.1067    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    2.0394   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    3.3189   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    4.2513   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.9124    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    2.6420    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    1.7072    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.6817   -1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -2.4223   -0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8301   -3.9001   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -4.1717    0.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6860   -5.6563    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -6.3298    1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -6.2153   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.5945    1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -2.0931    1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4945   -1.6459    2.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.7548    0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -2.0765    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -0.3186    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.6632    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.3771   -5.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.0166   -4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.6816   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.0921   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.6024   -4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8353   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.1137    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    1.5560   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.4369   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    3.6056   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    5.2432   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    4.6402    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    2.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.7182    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -2.3273   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -4.4805   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -4.2487   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.7014    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -7.1556   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -3.7820    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -4.1096    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -1.5701    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -1.8670    3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.6326    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 20  1  0
 21 20  1  0
 26 25  1  0
  5 29  1  0
  9  8  1  0
 15 16  2  0
 29 27  1  0
 13 14  2  0
 16 11  1  0
 11 12  2  0
 12 13  1  0
 11  9  1  0
 14 15  1  0
  5  4  1  6
  3  4  1  0
  2  7  1  0
  7  6  1  0
  5  6  1  0
  2  1  1  0
  9 10  2  0
 21 22  2  0
 20 19  1  0
 21 23  1  0
 18 19  1  0
 27 28  1  1
 27 18  1  0
 18 45  1  6
 25 27  1  0
 29 30  2  0
 18 17  1  0
  2  3  1  0
  5 17  1  0
  7  8  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 20 48  1  6
 26 53  1  0
 24 50  1  0
 24 51  1  0
 19 46  1  0
 19 47  1  0
 25 52  1  6
  2 34  1  1
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 37  1  0
  6 38  1  0
  3 35  1  0
  3 36  1  0
  7 39  1  6
 23 49  1  0
 28 54  1  0
M  END


  Mrv1652306192123253D          

 54 57  0  0  0  0            999 V2000
   -1.2294    1.0284   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.0509   -3.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9844    0.1992   -3.3067 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9064    0.2072   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.2859   -1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401    0.5275   -0.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9000    0.5639   -1.6974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9568    1.4808   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.0070   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.1067    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    2.0394   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    3.3189   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    4.2513   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.9124    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    2.6420    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    1.7072    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.6817   -1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -2.4223   -0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8301   -3.9001   -0.6132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9308   -4.1717    0.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6860   -5.6563    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -6.3298    1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -6.2153   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.5945    1.8662 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8106   -2.0931    1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4945   -1.6459    2.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.7548    0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -2.0765    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -0.3186    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.6632    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.3771   -5.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.0166   -4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.6816   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.0921   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.6024   -4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8353   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.1137    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    1.5560   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.4369   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    3.6056   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    5.2432   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    4.6402    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    2.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.7182    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -2.3273   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -4.4805   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -4.2487   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.7014    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -7.1556   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -3.7820    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -4.1096    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -1.5701    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -1.8670    3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.6326    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 20  1  0  0  0  0
 26 25  1  0  0  0  0
  5 29  1  0  0  0  0
  9  8  1  0  0  0  0
 15 16  2  0  0  0  0
 29 27  1  0  0  0  0
 13 14  2  0  0  0  0
 16 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11  9  1  0  0  0  0
 14 15  1  0  0  0  0
  5  4  1  6  0  0  0
  3  4  1  0  0  0  0
  2  7  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
 21 22  2  0  0  0  0
 20 19  1  0  0  0  0
 21 23  1  0  0  0  0
 18 19  1  0  0  0  0
 27 28  1  1  0  0  0
 27 18  1  0  0  0  0
 18 45  1  6  0  0  0
 25 27  1  0  0  0  0
 29 30  2  0  0  0  0
 18 17  1  0  0  0  0
  2  3  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 20 48  1  6  0  0  0
 26 53  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 25 52  1  6  0  0  0
  2 34  1  1  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  7 39  1  6  0  0  0
 23 49  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])C([H])([H])[C@@]2([H])O[C@]3(OC([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C3([H])[H])C(=O)[C@@]2(O[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c1-11-10-28-20(9-14(11)29-18(25)12-5-3-2-4-6-12)19(26)21(27)15(22)7-13(17(23)24)8-16(21)30-20/h2-6,11,13-16,22,27H,7-10H2,1H3,(H,23,24)/t11-,13+,14-,15-,16-,20+,21-/m1/s1

> <INCHI_KEY>
XUYMFMZUGFKHAN-ZEOZVTEXSA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.414

> <EXACT_MASS>
420.142032353

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.013435822195426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3aR,4R,4'R,5'R,6S,7aR)-4'-(benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxo-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid

> <ALOGPS_LOGP>
0.32

> <JCHEM_LOGP>
2.0544566186666664

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.104309411297738

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.761928159585954

> <JCHEM_PKA_STRONGEST_BASIC>
-3.363815516709299

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
99.694

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aR,4R,4'R,5'R,6S,7aR)-4'-(benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxo-tetrahydro-4H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -1.2294    1.0284   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.0509   -3.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9844    0.1992   -3.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.2072   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.2859   -1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401    0.5275   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    0.5639   -1.6974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9568    1.4808   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.0070   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.1067    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    2.0394   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    3.3189   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    4.2513   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.9124    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    2.6420    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    1.7072    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.6817   -1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -2.4223   -0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8301   -3.9001   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -4.1717    0.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6860   -5.6563    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -6.3298    1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -6.2153   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.5945    1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -2.0931    1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4945   -1.6459    2.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.7548    0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -2.0765    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -0.3186    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.6632    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.3771   -5.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.0166   -4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.6816   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.0921   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.6024   -4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8353   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.1137    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    1.5560   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.4369   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    3.6056   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    5.2432   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    4.6402    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    2.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.7182    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -2.3273   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -4.4805   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -4.2487   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.7014    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -7.1556   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -3.7820    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -4.1096    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -1.5701    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -1.8670    3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.6326    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 20  1  0
 21 20  1  0
 26 25  1  0
  5 29  1  0
  9  8  1  0
 15 16  2  0
 29 27  1  0
 13 14  2  0
 16 11  1  0
 11 12  2  0
 12 13  1  0
 11  9  1  0
 14 15  1  0
  5  4  1  6
  3  4  1  0
  2  7  1  0
  7  6  1  0
  5  6  1  0
  2  1  1  0
  9 10  2  0
 21 22  2  0
 20 19  1  0
 21 23  1  0
 18 19  1  0
 27 28  1  1
 27 18  1  0
 18 45  1  6
 25 27  1  0
 29 30  2  0
 18 17  1  0
  2  3  1  0
  5 17  1  0
  7  8  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 20 48  1  6
 26 53  1  0
 24 50  1  0
 24 51  1  0
 19 46  1  0
 19 47  1  0
 25 52  1  6
  2 34  1  1
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 37  1  0
  6 38  1  0
  3 35  1  0
  3 36  1  0
  7 39  1  6
 23 49  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.229   1.028  -4.171  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.247   1.051  -3.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.984   0.199  -3.307  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.906   0.207  -2.219  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.348  -0.286  -1.012  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.140   0.528  -0.579  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.900   0.564  -1.697  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.957   1.481  -1.348  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.901   1.007  -0.497  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.914  -0.107   0.004  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.941   2.039  -0.241  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.888   3.319  -0.811  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.892   4.251  -0.537  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.950   3.912   0.306  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.010   2.642   0.877  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.009   1.707   0.605  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.995  -1.682  -1.134  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.174  -2.422  -0.770  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.830  -3.900  -0.613  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.931  -4.172   0.597  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.686  -5.656   0.760  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.902  -6.330   1.753  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.130  -6.215  -0.331  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.563  -3.595   1.866  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.811  -2.093   1.737  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.494  -1.646   2.916  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.677  -1.755   0.507  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.033  -2.076   0.759  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.405  -0.319   0.099  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.954   0.663   0.590  0.00  0.00           O+0
HETATM   31  H   UNK     0      -0.745   1.377  -5.089  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.608   0.017  -4.351  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.087   1.682  -3.980  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.072   2.092  -2.853  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.510   0.602  -4.179  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.712  -0.835  -3.548  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.305   0.114   0.333  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.437   1.556  -0.335  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.322  -0.437  -1.863  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.072   3.606  -1.470  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.847   5.243  -0.980  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.730   4.640   0.518  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.835   2.378   1.534  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.065   0.718   1.056  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.906  -2.327  -1.585  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.757  -4.481  -0.518  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.329  -4.249  -1.525  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.050  -3.701   0.451  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.004  -7.156  -0.083  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.916  -3.782   2.733  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.506  -4.110   2.098  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.848  -1.570   1.701  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.941  -1.867   3.686  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.234  -1.633   1.611  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    7    1    3   34                                             
CONECT    3    4    2   35   36                                             
CONECT    4    5    3                                                       
CONECT    5   29    4    6   17                                             
CONECT    6    7    5   37   38                                             
CONECT    7    2    6    8   39                                             
CONECT    8    9    7                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11   16   12    9                                                  
CONECT   12   11   13   40                                                  
CONECT   13   14   12   41                                                  
CONECT   14   13   15   42                                                  
CONECT   15   16   14   43                                                  
CONECT   16   15   11   44                                                  
CONECT   17   18    5                                                       
CONECT   18   19   27   45   17                                             
CONECT   19   20   18   46   47                                             
CONECT   20   24   21   19   48                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   49                                                       
CONECT   24   25   20   50   51                                             
CONECT   25   24   26   27   52                                             
CONECT   26   25   53                                                       
CONECT   27   29   28   18   25                                             
CONECT   28   27   54                                                       
CONECT   29    5   27   30                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -1.2294    1.0284   -4.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.0509   -3.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9844    0.1992   -3.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.2072   -2.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.2859   -1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1401    0.5275   -0.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    0.5639   -1.6974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9568    1.4808   -1.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    1.0070   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -0.1067    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414    2.0394   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    3.3189   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8917    4.2513   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501    3.9124    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0097    2.6420    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0087    1.7072    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.6817   -1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -2.4223   -0.7704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8301   -3.9001   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -4.1717    0.5970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6860   -5.6563    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -6.3298    1.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -6.2153   -0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -3.5945    1.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -2.0931    1.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4945   -1.6459    2.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -1.7548    0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -2.0765    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -0.3186    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.6632    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451    1.3771   -5.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    0.0166   -4.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.6816   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716    2.0921   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    0.6024   -4.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.8353   -3.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.1137    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373    1.5560   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -0.4369   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    3.6056   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472    5.2432   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    4.6402    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8351    2.3785    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650    0.7182    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -2.3273   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -4.4805   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -4.2487   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.7014    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -7.1556   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -3.7820    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -4.1096    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -1.5701    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407   -1.8670    3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -1.6326    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 20  1  0
 21 20  1  0
 26 25  1  0
  5 29  1  0
  9  8  1  0
 15 16  2  0
 29 27  1  0
 13 14  2  0
 16 11  1  0
 11 12  2  0
 12 13  1  0
 11  9  1  0
 14 15  1  0
  5  4  1  6
  3  4  1  0
  2  7  1  0
  7  6  1  0
  5  6  1  0
  2  1  1  0
  9 10  2  0
 21 22  2  0
 20 19  1  0
 21 23  1  0
 18 19  1  0
 27 28  1  1
 27 18  1  0
 18 45  1  6
 25 27  1  0
 29 30  2  0
 18 17  1  0
  2  3  1  0
  5 17  1  0
  7  8  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 20 48  1  6
 26 53  1  0
 24 50  1  0
 24 51  1  0
 19 46  1  0
 19 47  1  0
 25 52  1  6
  2 34  1  1
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 37  1  0
  6 38  1  0
  3 35  1  0
  3 36  1  0
  7 39  1  6
 23 49  1  0
 28 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₉

Average Mass

420.4140 Da

Monoisotopic Mass

420.14203 Da

IUPAC Name

(2S,3aR,4R,4'R,5'R,6S,7aR)-4'-(benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxo-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid

Traditional Name

(2S,3aR,4R,4'R,5'R,6S,7aR)-4'-(benzoyloxy)-3a,4-dihydroxy-5'-methyl-3-oxo-tetrahydro-4H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1([H])C([H])([H])[C@@]2([H])O[C@]3(OC([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])C3([H])[H])C(=O)[C@@]2(O[H])[C@]([H])(O[H])C1([H])[H]

InChI Identifier

InChI=1S/C21H24O9/c1-11-10-28-20(9-14(11)29-18(25)12-5-3-2-4-6-12)19(26)21(27)15(22)7-13(17(23)24)8-16(21)30-20/h2-6,11,13-16,22,27H,7-10H2,1H3,(H,23,24)/t11-,13+,14-,15-,16-,20+,21-/m1/s1

InChI Key

XUYMFMZUGFKHAN-ZEOZVTEXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phyllanthus emblica	JEOL database	Zhang, Y.-J., et al, Tetrahedron Letts. 41, 1781 (2000)

Chemical Taxonomy

Classification

Not classified

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	0.32	ALOGPS
logP	2.05	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.69 m³·mol⁻¹	ChemAxon
Polarizability	42.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang, Y.-J., et al. (2000). Zhang, Y.-J., et al, Tetrahedron Letts. 41, 1781 (2000). Tetrahedron Lett.

Showing NP-Card for phyllaemblic acid (NP0029929)

MOL for NP0029929 (phyllaemblic acid)

3D MOL for NP0029929 (phyllaemblic acid)

3D SDF for NP0029929 (phyllaemblic acid)

3D-SDF for NP0029929 (phyllaemblic acid)

PDB for NP0029929 (phyllaemblic acid)

3D PDB for NP0029929 (phyllaemblic acid)

SMILES for NP0029929 (phyllaemblic acid)

INCHI for NP0029929 (phyllaemblic acid)

Structure for NP0029929 (phyllaemblic acid)

3D Structure for NP0029929 (phyllaemblic acid)