NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0268656)

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Record Information

Version

2.0

Created at

2022-09-08 13:51:06 UTC

Updated at

2022-09-08 13:51:06 UTC

NP-MRD ID

NP0268656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(3,4,5-Trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. (3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Asclepias curassavica. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position (3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503132D          

 54 58  0  0  0  0            999 V2000
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   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
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -3.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -4.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -4.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  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
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 20 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 34 44  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   12.7367    2.0643    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7494    1.2095   -0.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843    0.6009   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.8318   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2065    0.2495   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9879    0.5224   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    0.0211   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323    0.3223    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114    1.0636    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -0.2150   -0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.0965    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -0.5903    0.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8676   -0.3050    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906   -0.5339    0.0348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3696   -0.6668    0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -0.5652    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676   -0.5968    0.5122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773    0.4524   -0.4797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9922    0.9383   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309    1.9187   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702    3.2111   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3692    4.1559   -2.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4853    5.4513   -2.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    5.9555   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8174    3.7453   -4.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    4.6459   -4.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6639    2.4117   -4.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258    2.0293   -5.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556    0.6754   -6.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    1.4910   -3.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    1.5710    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033    0.9779    1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072   -0.3780    1.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9280   -1.2040    2.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -1.0220    3.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -1.8820    4.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -1.7223    6.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -0.6885    6.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -2.9721    4.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2473   -3.8396    5.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746   -3.1893    3.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7340   -4.2905    3.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4809   -4.4690    2.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -2.3262    2.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -1.6487   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2018   -1.1674   -2.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -2.6522   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4170   -3.7586    0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451   -2.1178    0.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3798   -2.5755   -0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2990   -0.5723   -1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885   -0.8058   -2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587   -0.2151   -2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8779   -0.4360   -2.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4859    1.4744    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9653    2.8584    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7235    2.5669    0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3697    1.4853    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    1.1728    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -0.6151   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   -0.2810    1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    1.1876    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.3752   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    0.4147   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -1.3990    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    0.3901    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -1.6423    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9994    0.1660   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    0.1652   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    1.5396   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275    3.6115   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    5.5780   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    7.0519   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347    5.6004   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    5.6332   -4.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    0.5080   -6.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    0.4224   -6.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612   -0.0007   -5.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773    0.4701   -3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5674   -0.1810    3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5082    0.0186    5.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8758   -4.6837    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2269   -5.2959    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0730   -3.5354    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -2.5316    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -2.2156   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.1321   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -3.0822   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -3.3601    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -2.3563    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -3.2797    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   -1.0618   -2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587   -1.4606   -3.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8940   -1.0374   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 54100  1  0
M  END


  Mrv1533004181503132D          

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    3.0497   -4.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -4.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -0.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    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
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  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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  8 10  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 34 44  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OCC3C(CC4=CC(OC)=C(O)C(OC)=C4)COC3C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O16/c1-46-25-11-19(6-8-24(25)39)7-9-31(40)51-18-30-34(43)35(44)36(45)38(54-30)53-17-23-22(10-20-12-26(47-2)32(41)27(13-20)48-3)16-52-37(23)21-14-28(49-4)33(42)29(15-21)50-5/h6-9,11-15,22-23,30,34-39,41-45H,10,16-18H2,1-5H3

> <INCHI_KEY>
WQGFZONMTGYTJZ-UHFFFAOYSA-N

> <FORMULA>
C38H46O16

> <MOLECULAR_WEIGHT>
758.77

> <EXACT_MASS>
758.278585401

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
78.341124124322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.791786268666666

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.62337870956994

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.07385124508991

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490922421669634

> <JCHEM_POLAR_SURFACE_AREA>
221.51999999999998

> <JCHEM_REFRACTIVITY>
190.5451

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  13.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.798  -4.324   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.262  -3.848   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.407  -4.879   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.478  -5.831   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.622  -6.861   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.013  -6.307   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.693  -7.813   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.228  -8.289   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.868  -5.276   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.130  -4.324   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.595  -3.848   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.771  -1.312   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.482   0.749   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.337   1.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   20                                                       
CONECT   31   18   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   17   34                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   34                                                       
CONECT   45   14   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   12   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
(3,4,5-Trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₆O₁₆

Average Mass

758.7700 Da

Monoisotopic Mass

758.27859 Da

IUPAC Name

(3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OCC3C(CC4=CC(OC)=C(O)C(OC)=C4)COC3C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C38H46O16/c1-46-25-11-19(6-8-24(25)39)7-9-31(40)51-18-30-34(43)35(44)36(45)38(54-30)53-17-23-22(10-20-12-26(47-2)32(41)27(13-20)48-3)16-52-37(23)21-14-28(49-4)33(42)29(15-21)50-5/h6-9,11-15,22-23,30,34-39,41-45H,10,16-18H2,1-5H3

InChI Key

WQGFZONMTGYTJZ-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
Asclepias curassavica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Oxane
Monosaccharide
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	2.69	ALOGPS
logP	2.79	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.52 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	190.55 m³·mol⁻¹	ChemAxon
Polarizability	78.34 Å³	ChemAxon
Number of Rings	5	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 (3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0268656)

MOL for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0268656 ((3,4,5-trihydroxy-6-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)