NP-MRD: Showing NP-Card for 4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one (NP0296464)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 06:03:19 UTC

Updated at

2022-09-10 06:03:19 UTC

NP-MRD ID

NP0296464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one

Description

Adynerigenin beta-neritrioside belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one is found in Nerium oleander. Adynerigenin beta-neritrioside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507552D          

 59 67  0  0  0  0            999 V2000
    7.6670    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6639   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442   -2.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3200   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003   -2.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -2.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8897    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 15 31  1  0  0  0  0
 12 32  1  0  0  0  0
  7 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 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  1  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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 40 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

123131  0  0  0  0  0  0  0  0999 V2000
    1.3859    2.8552   -1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    1.5391   -1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.3464   -0.2965 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7438    1.0416    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647   -0.2412    0.3047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9724   -0.5302    1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378   -0.4718    0.5297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8956   -1.7937    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -1.6779    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -0.6728    0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1303   -1.0549   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    0.6927    0.9407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0666    1.3898    2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5124    1.7619    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623    0.7008    0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1865    1.1674   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2914    0.7747    0.3877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3369    1.7461    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2865    0.7621    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3435   -0.4240    0.5798 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5313   -0.1223   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5358   -0.9982   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5403   -0.4168   -1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6002   -0.9299   -1.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1116    0.8589   -1.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9262    1.1230   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0296   -0.4160   -0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2459   -0.2311   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2796   -1.7189    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.7871    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4373   -0.5915    1.3313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9635    0.6662    1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.3042    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -1.0453    0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6331   -1.0246    1.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    0.1647   -0.3460 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0162    0.5013    0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    0.4128   -0.8566 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9920   -0.4944   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482   -0.7285   -1.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7148   -1.8442   -1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -1.9534   -0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5488   -1.0654   -0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8640   -1.6311   -0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6956   -0.5321   -0.7396 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0446   -1.0539   -1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8880   -1.7377   -2.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720    0.2523    0.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0359   -0.1383    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    0.2908    1.4219 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1267    1.5839    1.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6375   -0.7323    1.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3988   -0.3200    1.6413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    0.5011   -2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2961    0.4625   -3.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    1.7632   -1.5568 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7459    1.8145   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    1.8092   -1.1001 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4693    2.5487    0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    3.0891   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    3.4952   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586    3.0053   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    2.2665    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    1.8509    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935    1.0283    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -0.0290   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -0.2037   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -2.2216   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -2.5457    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -2.7012    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944   -1.3785    2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270   -0.7455   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9873   -0.5963   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -2.1734   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    1.3131    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    2.3452    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951    0.8433    3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0831    1.7551    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683    2.7708    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8674    2.3888    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8111    2.3166    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8046    0.4213    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2638    1.2242    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5288   -1.3265    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5725   -1.9936   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1397    1.9292   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2030    1.5038   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5006   -0.8875   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2240   -0.6098   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969    0.7841   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0813   -2.4885    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8731   -2.0367   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083   -2.1115    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042   -2.6580    0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.5555    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    1.6068    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    0.6477    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -1.9255   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041   -1.8639    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1758   -0.1000    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -1.1796    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.0881   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172    0.0880   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -1.2233   -2.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -2.8638   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -1.9018   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5282   -0.1670   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841    0.1023   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7936   -0.2695   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3660   -1.8218   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0523   -1.4649   -2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0916    1.3132    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8550    0.2573    0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671    0.1069    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3298    1.6025    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9341   -1.6761    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025   -1.0158    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    0.6893   -3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    1.2940   -2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    2.6337   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    1.9741    0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    2.3241   -1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    2.0672    0.8201 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  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 17 16  1  6
 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  2  0
 23 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 12 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 40 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 36  3  1  0
 58 38  1  0
 32  7  1  0
 52 43  1  0
 31 10  1  0
 17 15  1  0
 27 17  1  0
 31 15  1  0
 26 21  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  3 63  1  1
  4 64  1  0
  4 65  1  0
  5 66  1  6
  7 67  1  6
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 11 72  1  0
 11 73  1  0
 11 74  1  0
 12 75  1  6
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 19 83  1  0
 20 84  1  1
 22 85  1  0
 26 86  1  0
 26 87  1  0
 28 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  1
 32 96  1  0
 32 97  1  0
 34 98  1  6
 35 99  1  0
 35100  1  0
 35101  1  0
 36102  1  6
 38103  1  6
 40104  1  6
 41105  1  0
 41106  1  0
 43107  1  6
 45108  1  6
 46109  1  0
 46110  1  0
 47111  1  0
 48112  1  6
 49113  1  0
 50114  1  1
 51115  1  0
 52116  1  1
 53117  1  0
 54118  1  6
 55119  1  0
 56120  1  6
 57121  1  0
 58122  1  6
 59123  1  0
M  END


  Mrv1533004251507552D          

 59 67  0  0  0  0            999 V2000
    7.6670    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    1.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4821    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9185    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306    1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5715   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6639   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442   -2.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3200   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003   -2.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079   -2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760   -2.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2624    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9821    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1700    3.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8897    3.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 15 31  1  0  0  0  0
 12 32  1  0  0  0  0
  7 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  3 36  1  0  0  0  0
 36 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  1  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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  0  0  0  0
 40 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CCC3(C)C(CCC45OC44CCC(C6=CC(=O)OC6)C4(C)CCC35)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3

> <INCHI_KEY>
FHDXJOXIIORNFS-UHFFFAOYSA-N

> <FORMULA>
C42H64O17

> <MOLECULAR_WEIGHT>
840.957

> <EXACT_MASS>
840.414350601

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
89.58428924750183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.5038334506666664

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.91043547493875

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181220472155835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
245.04999999999998

> <JCHEM_REFRACTIVITY>
200.44130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      14.312   0.592   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.788   2.040   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.272   2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.280   1.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.764   1.405   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.771   0.228   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.255   0.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.732   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.216   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.223   1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.700   2.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.746  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.754  -1.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.238  -1.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.715   0.135   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.722  -1.043   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.199   0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.017  -0.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.292   0.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.864   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.809   3.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.348   2.970   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.871   4.418   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.351   4.846   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.656   5.364   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.381   4.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.325   1.854   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.996   3.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.668   3.032   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.184   2.761   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.707   1.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.262  -0.678   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.241   2.854   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.233   4.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.710   5.479   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.749   3.760   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.742   4.937   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.258   4.666   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.781   3.218   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.297   2.947   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.820   1.498   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.828   0.321   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.351  -1.127   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.867  -1.399   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.390  -2.847   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.906  -3.118   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      20.429  -4.566   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.397  -4.024   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.921  -5.473   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.881  -3.753   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.889  -4.931   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.358  -2.305   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.842  -2.034   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.290   4.124   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      18.806   3.853   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      16.767   5.572   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      17.759   6.750   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      15.251   5.843   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.727   7.292   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   31                                             
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   27                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   21                                                       
CONECT   27   20   17   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   10   15                                                  
CONECT   32   12    7                                                       
CONECT   33    5   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   58                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   54                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   40   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   38   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  134    0
END

View in JSmol

Synonyms

Value	Source
Adynerigenin b-neritrioside	Generator
Adynerigenin β-neritrioside	Generator

Chemical Formula

C₄₂H₆₄O₁₇

Average Mass

840.9570 Da

Monoisotopic Mass

840.41435 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC3(C)C(CCC45OC44CCC(C6=CC(=O)OC6)C4(C)CCC35)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H64O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3

InChI Key

FHDXJOXIIORNFS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nerium oleander	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxepane
2-furanone
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.83	ALOGPS
logP	0.5	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	245.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	200.44 m³·mol⁻¹	ChemAxon
Polarizability	89.58 Å³	ChemAxon
Number of Rings	9	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

124222327

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one (NP0296464)

MOL for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

3D MOL for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

3D SDF for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

3D-SDF for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

PDB for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

3D PDB for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

SMILES for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

INCHI for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

Structure for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)

3D Structure for NP0296464 (4-{14-[(4-methoxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0¹,³.0³,⁷.0¹¹,¹⁶]octadecan-6-yl}-5h-furan-2-one)