NP-MRD: Showing NP-Card for (2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate (NP0214072)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 13:15:59 UTC

Updated at

2022-09-05 13:15:59 UTC

NP-MRD ID

NP0214072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate

Description

(2R,3R,4R,5S,6S)-2-{[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review very few articles have been published on (2R,3R,4R,5S,6S)-2-{[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215162D          

 49 53  0  0  1  0            999 V2000
   -3.5766   -8.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -8.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -7.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -5.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -7.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 22  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  1  0  0  0
 20 42  1  0  0  0  0
 25 42  1  0  0  0  0
 18 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  6 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   11.5856    4.6498   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8967    3.3438   -0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8569    2.4223    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571    2.7696   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025    1.8572   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    0.5603    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -0.4472    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -0.2316    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994   -1.2938    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166   -2.4468    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.0398    0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241   -1.9433    0.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4427   -2.1365   -1.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5907   -3.2350   -1.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -0.9447   -1.7402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3142   -0.3651   -2.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -0.0050   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.5444    0.4153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0811   -1.2742   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -0.7883    0.2005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0546   -1.8774    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -2.0109    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199   -3.0088    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -3.8249    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -0.9762   -0.5515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2698    0.1624    0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4313    0.5231   -0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947    0.3822    0.1220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4625   -0.5501   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3699   -0.0659   -1.3305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6405    0.2857   -2.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5245    0.7835   -3.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2001    1.0733   -0.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5335    0.7085   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6486    1.6428    0.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2435    2.8352    0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1574    1.7527    0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6300    2.2915    1.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    1.2463    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7560    1.7531   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    0.7924   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -0.6107   -1.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9121   -1.5269    1.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3557   -1.0283    2.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.6090    3.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -1.0417    4.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -2.6394    3.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0638    0.2400    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0996    1.1323    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4619    5.2977   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0267    4.5588   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8390    5.1068    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3362    3.7815   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904    2.1760   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773   -1.4411    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    0.7441   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062   -2.9222    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -2.3319   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486   -4.0459   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.2469   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.9994   -3.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -0.4336   -3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.6882   -2.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    0.3052    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    0.1036    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -2.5031    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302   -3.6074    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -2.4102    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -4.5755    2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -1.4443   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392   -0.1643    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -0.0083    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0715   -0.8915   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1553   -0.5952   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8152    1.0199   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9815    1.4403   -4.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1746    1.8910   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1483    1.4546   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8398    0.9071    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5470    2.8816    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695    2.4613   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038    1.5961    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    2.7674   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743    1.0422   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -1.3354   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -2.4391    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -1.2787    4.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0660    4.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -1.4306    5.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3010   -0.7815    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1337    0.8543    0.6480 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  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 42  1  0
 42 41  1  0
 41 40  2  0
 40 39  1  0
 39 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 18 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
  6 48  1  0
 48 49  2  0
 49  3  1  0
 43 12  1  0
 42 20  1  0
 37 28  1  0
 26 25  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  5 54  1  0
  7 55  1  0
  8 56  1  0
 12 57  1  1
 13 58  1  6
 14 59  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 16 63  1  0
 18 64  1  1
 20 65  1  1
 21 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  6
 42 85  1  6
 41 84  1  0
 40 83  1  0
 26 71  1  1
 28 72  1  1
 30 73  1  6
 31 74  1  0
 31 75  1  0
 32 76  1  0
 33 77  1  6
 34 78  1  0
 35 79  1  1
 36 80  1  0
 37 81  1  6
 38 82  1  0
 43 86  1  1
 46 87  1  0
 46 88  1  0
 46 89  1  0
 48 90  1  0
 49 91  1  0
M  END


  Mrv1652309052215162D          

 49 53  0  0  1  0            999 V2000
   -3.5766   -8.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287   -8.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -7.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -6.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -5.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -3.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3441   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -6.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -7.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 22  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 41  1  1  0  0  0
 20 42  1  0  0  0  0
 25 42  1  0  0  0  0
 18 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  6 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O16/c1-15-25(38)29(48-23(37)9-6-17-4-7-19(42-3)8-5-17)30(45-16(2)36)33(44-15)46-21-12-18(13-34)24-20(21)10-11-43-31(24)49-32-28(41)27(40)26(39)22(14-35)47-32/h4-12,15,20-22,24-35,38-41H,13-14H2,1-3H3/b9-6+/t15-,20-,21+,22+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33-/m0/s1

> <INCHI_KEY>
BADKXBCMNFRJEP-CPBXBOOCSA-N

> <FORMULA>
C33H42O16

> <MOLECULAR_WEIGHT>
694.683

> <EXACT_MASS>
694.247285272

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64363459635322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6S)-2-{[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.5884507186666684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.897652954676857

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15475970460974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7415130639211744

> <JCHEM_POLAR_SURFACE_AREA>
229.35999999999996

> <JCHEM_REFRACTIVITY>
165.2288

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6S)-2-{[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.676 -16.691   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.707 -15.546   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.231 -14.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.261 -12.937   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.786 -11.473   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.279 -11.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.803  -9.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.297  -9.368   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.821  -7.903   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.852  -6.759   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.315  -7.583   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.869  -4.974   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.376  -5.294   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.393  -3.509   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.424  -2.365   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.887  -3.189   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.680   2.552   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.258   4.087   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.591   6.397   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.258   7.167   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.259   4.857   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.259   1.777   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.698  -6.943   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.235  -7.767   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.249 -12.297   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.725 -13.762   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   42                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   20   25                                                  
CONECT   43   18   12   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    6   49                                                       
CONECT   49   48    3                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4R,5S,6S)-2-{[(1S,4ar,5S,7as)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2E)-3-(4-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₃H₄₂O₁₆

Average Mass

694.6830 Da

Monoisotopic Mass

694.24729 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3C=C(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2OC(C)=O)C=C1

InChI Identifier

InChI=1S/C33H42O16/c1-15-25(38)29(48-23(37)9-6-17-4-7-19(42-3)8-5-17)30(45-16(2)36)33(44-15)46-21-12-18(13-34)24-20(21)10-11-43-31(24)49-32-28(41)27(40)26(39)22(14-35)47-32/h4-12,15,20-22,24-35,38-41H,13-14H2,1-3H3/b9-6+/t15-,20-,21+,22+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33-/m0/s1

InChI Key

BADKXBCMNFRJEP-CPBXBOOCSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Iridoid-skeleton
O-glycosyl compound
Glycosyl compound
Monoterpenoid
Aromatic monoterpenoid
Bicyclic monoterpenoid
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Fatty acid ester
Alkyl aryl ether
Monosaccharide
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	-0.59	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165.23 m³·mol⁻¹	ChemAxon
Polarizability	70.64 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

163186335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate (NP0214072)

MOL for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D MOL for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D SDF for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

PDB for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D PDB for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

SMILES for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

INCHI for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

Structure for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)

3D Structure for NP0214072 ((2r,3r,4r,5s,6s)-2-{[(1s,4ar,5s,7as)-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-5-yl]oxy}-3-(acetyloxy)-5-hydroxy-6-methyloxan-4-yl (2e)-3-(4-methoxyphenyl)prop-2-enoate)