NP-MRD: Showing NP-Card for cleistanthin e (NP0330059)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 15:03:38 UTC

Updated at

2022-09-12 15:03:38 UTC

NP-MRD ID

NP0330059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cleistanthin e

Description

Cleistanthin E belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. cleistanthin e is found in Cleistanthus collinus. Based on a literature review very few articles have been published on cleistanthin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217032D          

 62 69  0  0  1  0            999 V2000
    0.8552    8.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    8.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    7.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    7.7025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5332    7.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   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
   -0.7145    1.2375    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    8.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8137    8.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    9.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    8.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0581    9.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    9.2569    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 23 33  2  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
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 20 42  2  0  0  0  0
 33 42  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 46  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 13 49  1  0  0  0  0
 49 50  1  1  0  0  0
 11 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  6  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
   -8.3300   -1.6604    2.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5548   -1.7559    2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7414   -1.0867    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5703    0.4016    0.9319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2967    0.7637    1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5526    0.8468    0.0873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6550   -0.2429    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    0.1492    0.0287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6962   -0.5084   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    0.0584   -1.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.3236   -0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7467    0.7879   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    0.5295   -0.4345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5480    0.8605    0.6594 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9869   -0.3738    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -0.0220    2.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    1.6295    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    1.1178   -0.9106 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0738    0.0733   -0.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -0.1196   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.8044   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574   -1.0260   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046   -0.5611   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404   -0.7864   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3347    0.0752   -2.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6782   -0.2175   -2.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478   -1.3692   -1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4366   -2.2269   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850   -1.9426   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -3.2883   -0.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6159   -2.8424   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5425   -1.9236   -1.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989    0.1286   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003    0.5869    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    1.2847    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    1.7451    2.6485 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6956    1.5262    2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    1.5111    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    2.2152    3.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    2.4701    3.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.0594    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    0.3568    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -1.7603   -3.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900   -2.1086   -3.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -1.9754   -3.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -1.4470   -3.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.7619   -2.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6907    1.3882   -3.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    1.3119   -1.6935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9893    1.1742   -2.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -0.7912    0.9380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3203   -2.1849    0.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -2.8304    1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -0.1665    1.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4246    0.9871    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532    0.9029    3.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4809    0.8056   -1.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2483    1.8551   -1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9924    1.4583   -3.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8452    0.8799   -0.4776 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8148    0.1647   -1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9197    0.9465   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1072   -0.6217    2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5127   -2.0476    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934   -2.3199    3.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7707   -1.3732    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0760   -1.5624    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3189    0.8431    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8890    1.7537    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147    1.2432   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.2863   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -1.6155   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.1162   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -0.5288   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.4970    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.9446    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177   -1.1025    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -0.5644    2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    1.9187   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785    0.9700   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3100    0.4573   -2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4589   -2.6313   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3229   -3.6519   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7936   -2.3246    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7439    0.3978    0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9606    0.4962    2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9827    1.7307    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923    2.2455    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    3.1703    4.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    1.5472    3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561    2.8728    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    1.2162    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -0.7081   -3.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -2.2743   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788   -0.3200   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    1.5722   -3.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    2.3588   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    1.6259   -3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.5492    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.5584    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -2.6854    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -3.9358    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -0.9029    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280    0.7020    3.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0145    1.8291    3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756    0.0651    3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3970   -0.1386   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8267    0.8717   -3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928    1.0110   -3.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837    2.4100   -3.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2230    1.9228   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5675    1.7819   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7033    0.3312   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2763    1.4544   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 42  1  0
 42 41  2  0
 41 38  1  0
 38 39  1  0
 39 40  1  0
 38 35  2  0
 35 36  1  0
 36 37  1  0
 35 34  1  0
 34 33  2  0
 33 23  1  0
 23 22  2  0
 22 21  1  0
 21 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 32  1  0
 32 31  1  0
 31 30  1  0
 30 28  1  0
 28 29  2  0
 18 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 11 51  1  0
 51 52  1  0
 52 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
  6 57  1  0
 57 58  1  0
 58 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  1  0
 60  4  1  0
 54  8  1  0
 49 13  1  0
 21 20  2  0
 29 24  1  0
 33 42  1  0
 43 22  1  0
 28 27  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  3 66  1  0
  3 67  1  0
  4 68  1  1
  6 69  1  1
  8 70  1  6
  9 71  1  0
  9 72  1  0
 11 73  1  6
 13 74  1  6
 14 75  1  1
 15 76  1  0
 15 77  1  0
 16 78  1  0
 18 79  1  6
 41 92  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 34 85  1  0
 46 93  1  0
 46 94  1  0
 25 80  1  0
 26 81  1  0
 31 83  1  0
 31 84  1  0
 29 82  1  0
 47 95  1  6
 48 96  1  0
 49 97  1  1
 50 98  1  0
 51 99  1  1
 53100  1  0
 53101  1  0
 53102  1  0
 54103  1  1
 56104  1  0
 56105  1  0
 56106  1  0
 57107  1  6
 59108  1  0
 59109  1  0
 59110  1  0
 60111  1  1
 62112  1  0
 62113  1  0
 62114  1  0
M  END


  Mrv1652309122217032D          

 62 69  0  0  1  0            999 V2000
    0.8552    8.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    8.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    7.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    7.7025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5332    7.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   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
   -0.7145    1.2375    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    8.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8137    8.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    9.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    8.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0581    9.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    9.2569    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 23 33  2  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
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 20 42  2  0  0  0  0
 33 42  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 46  1  0  0  0  0
 18 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 13 49  1  0  0  0  0
 49 50  1  1  0  0  0
 11 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
  8 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  6  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC4=C5C=C(OC)C(OC)=CC5=C(C5=C4COC5=O)C4=CC=C5OCOC5=C4)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1

> <INCHI_KEY>
VBUYDYFOLFVYET-YSGUZRDFSA-N

> <FORMULA>
C42H52O20

> <MOLECULAR_WEIGHT>
876.858

> <EXACT_MASS>
876.305194074

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
88.46671450123404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]oxy}-3,4-dimethoxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

> <JCHEM_LOGP>
1.835540832333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.329135343810936

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.234727146785156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813868635851275

> <JCHEM_POLAR_SURFACE_AREA>
225.43999999999997

> <JCHEM_REFRACTIVITY>
207.70049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]oxy}-3,4-dimethoxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.596  15.302   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.128  15.463   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.033  14.217   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.565  14.378   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.595  13.234   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.523  -5.650   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.149  -7.057   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.681  -6.896   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.275  -1.941   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.705   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.003  11.550   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.841  15.392   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.986  16.422   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.665  17.928   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.335  15.712   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.708  17.119   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.177  17.280   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   54                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   49                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   47                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22   46                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   23   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   20   33                                                  
CONECT   43   22   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   21                                                       
CONECT   47   18   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   13   50                                                  
CONECT   50   49                                                            
CONECT   51   11   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51    8   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57    6   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57    4   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂O₂₀

Average Mass

876.8580 Da

Monoisotopic Mass

876.30519 Da

IUPAC Name

9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]oxy}-3,4-dimethoxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

COC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC4=C5C=C(OC)C(OC)=CC5=C(C5=C4COC5=O)C4=CC=C5OCOC5=C4)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC

InChI Identifier

InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1

InChI Key

VBUYDYFOLFVYET-YSGUZRDFSA-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
Cleistanthus collinus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Lignan glycoside
Arylnaphthalene lignan skeleton
Lignan lactone
Phenolic glycoside
Naphthofuran
O-glycosyl compound
Glycosyl compound
Naphthalene
Isobenzofuranone
Phthalide
Isocoumaran
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

trisaccharide derivative (CHEBI:84416 )
cleistanthins (CHEBI:84416 )

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	1.84	ChemAxon
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	225.44 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	207.7 m³·mol⁻¹	ChemAxon
Polarizability	88.47 Å³	ChemAxon
Number of Rings	8	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

34448999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86583369

PDB ID

Not Available

ChEBI ID

84416

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cleistanthin e (NP0330059)

MOL for NP0330059 (cleistanthin e)

3D MOL for NP0330059 (cleistanthin e)

3D SDF for NP0330059 (cleistanthin e)

3D-SDF for NP0330059 (cleistanthin e)

PDB for NP0330059 (cleistanthin e)

3D PDB for NP0330059 (cleistanthin e)

SMILES for NP0330059 (cleistanthin e)

INCHI for NP0330059 (cleistanthin e)

Structure for NP0330059 (cleistanthin e)

3D Structure for NP0330059 (cleistanthin e)