NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0253714)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 17:39:50 UTC

Updated at

2022-09-07 17:39:50 UTC

NP-MRD ID

NP0253714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Description

2'-Trans-Sinapoylalangiside belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on 2'-trans-Sinapoylalangiside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219392D          

 51 56  0  0  1  0            999 V2000
    5.6370   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -2.3841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0339   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    4.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    5.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    4.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  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
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 21 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 37  1  1  0  0  0
 49 50  1  0  0  0  0
 51 50  1  1  0  0  0
 34 51  1  0  0  0  0
  3 51  1  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -2.6512   -2.8289    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -1.6358    1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -0.7495    1.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2945   -1.3347    0.5240 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6908   -2.0332    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -3.2617    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4857   -4.2578    1.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -5.5325    1.1519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4650   -6.2022    2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -7.5251    2.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -5.7875   -0.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7434   -6.4186   -1.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -4.6560   -0.7445 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5333   -5.0265   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -3.5160    0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0779   -2.4256   -0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -1.9909    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5062   -2.7066    1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -0.8589    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.0840   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    1.0380   -1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968    1.4082   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    2.5050   -1.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721    2.9036   -0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    2.2513    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0742    3.2156   -2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    4.3191   -2.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    2.8527   -2.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627    3.5627   -3.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    3.2221   -4.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    1.7637   -2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -0.2821   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    0.5354   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.9772   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    1.8461   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    2.3015   -2.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    2.1359   -0.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    2.5238   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    3.6897   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    3.1641   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606    3.5487    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9228    3.1383    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2511    3.5074    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9239    4.3254    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2239    2.3468    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8852    1.9200    3.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208    1.9638    1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2357    2.3713    0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    2.0127    0.4637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4066    0.6603    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    0.6002    0.9022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9523   -3.3289    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -3.4343    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -1.3061    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.6123    2.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -2.0007   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.3416   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837   -6.0817    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -5.6952    2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -6.2102    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -7.9529    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -6.5868    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -5.8441   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -4.3384   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -4.2686   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -3.9554    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -0.6365    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -0.3568   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    0.9087    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    1.1693    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0795    2.6038    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3782    2.4392    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    4.6208   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    3.0635   -4.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2685   -5.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181    4.0578   -5.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431    1.4864   -3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567    0.8297   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    2.9027   -2.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1857    1.6805   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    4.5739   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1433    3.8696   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833    4.1799   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0822    3.7876   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8593    4.7537    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2591    5.1869    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8431    2.1709    3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    1.3457    2.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    2.7558    1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.1890    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    0.6277    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    1.3605    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11  8  1  0
  8  9  1  0
  9 10  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 32  1  0
 32 33  1  0
 33 34  2  0
 34 51  1  0
 51 50  1  0
 50 49  1  0
 49 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 37 35  1  0
 35 36  2  0
 51  3  1  0
  3  2  1  0
  2  1  2  3
 21 31  2  0
 31 28  1  0
 28 29  1  0
 29 30  1  0
 28 26  2  0
 26 27  1  0
 26 23  1  0
  6 15  1  0
  3  4  1  0
 35 34  1  0
 48 49  1  0
 48 40  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 22 69  1  0
 20 68  1  0
 19 67  1  0
 15 66  1  1
 13 64  1  6
 14 65  1  0
 11 62  1  1
 12 63  1  0
  8 58  1  6
  9 59  1  0
  9 60  1  0
 10 61  1  0
  6 57  1  6
  4 56  1  6
 33 78  1  0
 51 92  1  1
 50 90  1  0
 50 91  1  0
 49 89  1  1
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 41 83  1  0
 44 84  1  0
 44 85  1  0
 44 86  1  0
 46 87  1  0
 47 88  1  0
  3 55  1  1
  2 54  1  0
  1 52  1  0
  1 53  1  0
 31 77  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 27 73  1  0
M  END


  Mrv1652309072219392D          

 51 56  0  0  1  0            999 V2000
    5.6370   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -1.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8564   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -2.3841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5062   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0339   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.1368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    3.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066    4.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    5.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    4.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  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
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 21 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 37  1  1  0  0  0
 49 50  1  0  0  0  0
 51 50  1  1  0  0  0
 34 51  1  0  0  0  0
  3 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCC5=CC(OC)=C(O)C=C45)C3=O)[C@H]2C=C)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H41NO14/c1-5-19-21-13-23-20-14-24(39)25(45-2)12-18(20)8-9-37(23)34(44)22(21)16-48-35(19)51-36-33(32(43)31(42)28(15-38)49-36)50-29(40)7-6-17-10-26(46-3)30(41)27(11-17)47-4/h5-7,10-12,14,16,19,21,23,28,31-33,35-36,38-39,41-43H,1,8-9,13,15H2,2-4H3/b7-6+/t19-,21+,23-,28-,31-,32+,33-,35+,36+/m1/s1

> <INCHI_KEY>
QLGORWJUSCXFTL-BRHZLXGISA-N

> <FORMULA>
C36H41NO14

> <MOLECULAR_WEIGHT>
711.717

> <EXACT_MASS>
711.252705004

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.16923718147143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.9098623693333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.920511034501196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17328881121848

> <JCHEM_PKA_STRONGEST_BASIC>
0.05430446603658845

> <JCHEM_POLAR_SURFACE_AREA>
203.14

> <JCHEM_REFRACTIVITY>
178.80599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.522  -4.741   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010  -4.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.986  -3.868   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.473  -3.577   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.465  -4.741   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.953  -4.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.945  -5.614   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.567  -5.323   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.449  -2.995   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.063  -2.704   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.457  -1.831   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.953  -0.376   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.969  -2.122   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.978  -0.958   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.473   0.497   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.961   0.788   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.482   1.661   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.978   3.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.986   4.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.482   5.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.490   6.900   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.986   8.355   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.994   9.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   6.609   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.010   7.773   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.506   5.154   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.018   4.863   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.522   3.408   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.498   3.990   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.490  -1.249   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      11.531   0.497   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.084  -2.122   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.588  -3.577   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.067  -4.450   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   21                                                       
CONECT   32    4   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   51                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   40   49                                                  
CONECT   49   48   37   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   34    3                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₁NO₁₄

Average Mass

711.7170 Da

Monoisotopic Mass

711.25271 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS,5aR)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCC5=CC(OC)=C(O)C=C45)C3=O)[C@H]2C=C)=CC(OC)=C1O

InChI Identifier

InChI=1S/C36H41NO14/c1-5-19-21-13-23-20-14-24(39)25(45-2)12-18(20)8-9-37(23)34(44)22(21)16-48-35(19)51-36-33(32(43)31(42)28(15-38)49-36)50-29(40)7-6-17-10-26(46-3)30(41)27(11-17)47-4/h5-7,10-12,14,16,19,21,23,28,31-33,35-36,38-39,41-43H,1,8-9,13,15H2,2-4H3/b7-6+/t19-,21+,23-,28-,31-,32+,33-,35+,36+/m1/s1

InChI Key

QLGORWJUSCXFTL-BRHZLXGISA-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 coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Tetrahydroisoquinoline
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Phenoxy compound
Styrene
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Piperidinone
Delta-lactam
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Vinylogous ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxamide group
Lactam
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Ether
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Primary alcohol
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	1.91	ChemAxon
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	0.054	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	203.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.81 m³·mol⁻¹	ChemAxon
Polarizability	73.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101688458

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0253714)

MOL for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0253714 ((2s,3r,4s,5s,6r)-2-{[(3s,4r,4as,5ar)-4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)