NP-MRD: Showing NP-Card for [(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0149920)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 05:53:08 UTC

Updated at

2022-09-02 05:53:08 UTC

NP-MRD ID

NP0149920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. [(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Glycosmis pentaphylla. Based on a literature review very few articles have been published on [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207532D          

 56 61  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.0000   -1.6500    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   -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
    2.1434   -0.4125    0.0000 C   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
    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  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0977   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1040   -5.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -5.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -4.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -4.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -6.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -7.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -8.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -8.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -9.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -7.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -7.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9782   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    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   -1.6500    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
    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
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  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  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 22 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 16 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  6  0  0  0
 12 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  2  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
  7 52  1  0  0  0  0
 52 53  2  0  0  0  0
  6 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
   13.7354    3.8525    1.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5447    4.4236    0.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    3.7038    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3352    2.4038    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    1.6598    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033    2.1786    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7645    1.3938    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645    0.5969    1.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -0.1344    1.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105   -0.1580    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -0.9283    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -1.0047   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.8157    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -2.2480   -0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1760   -1.9811    0.3496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -2.5502    0.0245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0611   -2.0593    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -2.6387    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -2.1717    1.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6453   -3.2339    2.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -3.7413    1.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5439   -2.4730    1.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1743   -1.9409    2.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5303   -2.7377    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1304   -1.4832    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0935   -1.3448   -0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505   -2.3686   -1.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6985   -0.0374   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3429    1.0548   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8770    2.3821   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3920    3.4273   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8417    4.7252   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8123    5.0387   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3008    6.3117   -1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3019    3.9892   -1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8371    2.6868   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4152   -1.5889    1.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5735   -0.2656    1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556   -4.0673    0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0420   -4.7436    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -4.4892   -0.8633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4035   -5.8419   -0.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790   -3.7264   -0.8486 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9115   -3.7805   -2.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -0.2429   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -0.2060   -2.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.8591   -2.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.5514   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.3309   -2.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    0.7378   -3.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.5974   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    1.3769   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    2.0726   -1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    3.4761    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1771    4.2409    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2058    5.5475   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7290    3.8964    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6359    4.4409    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9214    2.8238    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2566    1.9456    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1475    0.6352    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    0.6298    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524   -1.5150    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -1.7094   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -2.3091   -1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -0.9683    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449   -2.4517    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -1.4599    2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -4.2649    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890   -4.3413    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5313   -1.0685    2.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -3.3890    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0176   -3.1965   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4476    0.0490   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5777    0.9434    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6280    3.2617    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4657    5.5509    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1067    6.6029   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0632    4.2001   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2360    1.8842   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -1.6940   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4347    0.1005    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -4.2130    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -5.0350    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -4.3265   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769   -6.4049   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -4.2283   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -3.8782   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.3776   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.3993   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    1.5412   -3.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870    1.4875   -4.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981    0.1662   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -0.0035   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    3.9039   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774    6.0014   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 54  1  0
 54 55  2  0
 55 56  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 22 37  1  0
 37 38  1  0
 16 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 12 45  2  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  2  0
 51 52  1  0
 52 53  2  0
 55  3  1  0
 52  7  1  0
 51 10  1  0
 43 14  1  0
 37 19  1  0
 36 30  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  5 61  1  0
 54 95  1  0
 56 96  1  0
  8 62  1  0
 11 63  1  0
 14 64  1  6
 16 65  1  6
 17 66  1  0
 17 67  1  0
 19 68  1  1
 21 69  1  0
 21 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 28 74  1  0
 29 75  1  0
 31 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  6
 38 82  1  0
 39 83  1  1
 40 84  1  0
 41 85  1  6
 42 86  1  0
 43 87  1  1
 44 88  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
M  END


  Mrv1652309022207532D          

 56 61  0  0  1  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
    0.0000   -1.6500    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   -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
    2.1434   -0.4125    0.0000 C   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
    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  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0977   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1040   -5.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -5.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -4.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -4.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -5.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -6.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -7.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -8.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -8.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291   -9.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -7.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -7.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9782   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    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   -1.6500    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
    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
    2.1434   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  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  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 22 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 16 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  6  0  0  0
 12 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  2  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
  7 52  1  0  0  0  0
 52 53  2  0  0  0  0
  6 54  1  0  0  0  0
 54 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)C1=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(COC(=O)\C=C\C5=CC=C(O)C=C5)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(OC)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O18/c1-48-23-10-7-19(12-22(23)40)21-14-51-24-13-25(33(49-2)34(50-3)28(24)29(21)42)55-36-32(45)31(44)30(43)26(56-36)15-52-37-35(46)38(47,17-54-37)16-53-27(41)11-6-18-4-8-20(39)9-5-18/h4-14,26,30-32,35-37,39-40,43-47H,15-17H2,1-3H3/b11-6+/t26-,30-,31+,32-,35+,36-,37-,38-/m1/s1

> <INCHI_KEY>
QCJJODRTWWJORA-UARUKOOCSA-N

> <FORMULA>
C38H40O18

> <MOLECULAR_WEIGHT>
784.72

> <EXACT_MASS>
784.221464448

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.74035897427191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.4431821573333308

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.61138249420612

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99014131743419

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686014751317

> <JCHEM_POLAR_SURFACE_AREA>
258.82

> <JCHEM_REFRACTIVITY>
189.4548

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.249  -7.835   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.773  -9.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.233  -9.300   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.394 -10.831   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.727  -9.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.696  -8.476   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.190  -8.796   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.159  -7.651   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.714 -10.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.745 -11.405   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.269 -12.869   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.299 -14.014   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.823 -15.479   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.317 -15.799   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.841 -17.263   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.286 -14.654   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.762 -13.190   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.757  -7.835   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.293  -7.359   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   54                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   51                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   37                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   22   19   38                                                  
CONECT   38   37                                                            
CONECT   39   16   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   14   44                                                  
CONECT   44   43                                                            
CONECT   45   12   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   10   52                                                  
CONECT   52   51    7   53                                                  
CONECT   53   52                                                            
CONECT   54    6   55                                                       
CONECT   55   54    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
[(3S,4R,5R)-3,4-Dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₀O₁₈

Average Mass

784.7200 Da

Monoisotopic Mass

784.22146 Da

IUPAC Name

Traditional Name

[(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C1=COC2=CC(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(COC(=O)\C=C\C5=CC=C(O)C=C5)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C(OC)=C2C1=O

InChI Identifier

InChI=1S/C38H40O18/c1-48-23-10-7-19(12-22(23)40)21-14-51-24-13-25(33(49-2)34(50-3)28(24)29(21)42)55-36-32(45)31(44)30(43)26(56-36)15-52-37-35(46)38(47,17-54-37)16-53-27(41)11-6-18-4-8-20(39)9-5-18/h4-14,26,30-32,35-37,39-40,43-47H,15-17H2,1-3H3/b11-6+/t26-,30-,31+,32-,35+,36-,37-,38-/m1/s1

InChI Key

QCJJODRTWWJORA-UARUKOOCSA-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
Glycosmis pentaphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid-7-o-glycoside
Isoflavonoid o-glycoside
4p-o-methylisoflavone
3'-hydroxy,4'-methoxyisoflavonoid
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Styrene
Phenoxy compound
Phenol ether
Methoxybenzene
Fatty acid ester
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Oxolane
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Ether
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.98	ALOGPS
logP	1.44	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	258.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	189.45 m³·mol⁻¹	ChemAxon
Polarizability	77.74 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

9854134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11679405

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0149920)

MOL for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0149920 ([(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[3-(3-hydroxy-4-methoxyphenyl)-5,6-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)