NP-MRD: Showing NP-Card for β-acetyldigoxin (NP0286789)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 15:32:04 UTC

Updated at

2022-09-09 15:32:05 UTC

NP-MRD ID

NP0286789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

β-acetyldigoxin

Description

Beta-Acetyldigoxin, also known as corotal or novodigal, 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. β-acetyldigoxin is found in Digitalis lanata. β-acetyldigoxin was first documented in 2005 (PMID: 15731979). Based on a literature review a significant number of articles have been published on beta-Acetyldigoxin (PMID: 32035664) (PMID: 32300626) (PMID: 22235397) (PMID: 19751721) (PMID: 19704936) (PMID: 19487957).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217322D          

 58 65  0  0  1  0            999 V2000
   -7.1552   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749   -4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067   -3.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264   -2.7387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6582   -2.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4704   -2.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658   -1.1869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2855   -0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734   -0.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1931    0.5102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7249    1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0370    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6931   -0.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4128    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7114   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.2367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5976   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2219   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -1.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -2.5935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7825   -3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
 26 48  1  0  0  0  0
 48 49  1  0  0  0  0
 23 49  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 51  1  0  0  0  0
 51 52  1  6  0  0  0
 15 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11 54  1  0  0  0  0
 54 55  1  6  0  0  0
  9 56  1  0  0  0  0
 56 57  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  6  0  0  0
M  END

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
   14.6354    2.2422    0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2066    2.3782    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8342    3.3553    1.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733    1.4427    0.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    1.5985    1.2012 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0851    1.7914   -0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7355    2.7973   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    0.4992   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7838   -0.7000    0.0269 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4130   -0.8113    0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8578   -1.9275   -0.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2251   -2.9103    0.4826 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6465   -2.6917    1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561   -2.9067    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -1.7642   -0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7793   -2.1447   -0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -1.6143   -0.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1104   -0.5255   -0.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7416   -1.0319   -2.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    0.0006   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -1.1220   -0.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9694   -0.9357    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.6518    0.6794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2109   -1.8002    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6160   -1.4711    0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846   -0.1014    1.0054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6028   -0.1516    2.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2441    0.1923    0.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3541   -0.7788    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6978   -0.2018    0.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9619   -0.0586    1.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0273    1.0758   -0.3008 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1130    1.7618    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6234    0.9168   -1.6772 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0898    0.7615   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9328    1.6358   -2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2909    1.1423   -2.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3667    1.6816   -2.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2278   -0.0696   -1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8552   -0.3813   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2362    2.2171   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7803    2.3366   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8905    2.0537   -0.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2193    3.2976    0.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6015    1.6317    0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4907    2.4585   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    1.7488   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.0033    0.9334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7220    0.6264    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -2.3756   -0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -2.5556    0.4787 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7215   -2.5981    1.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.0044   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -1.5332   -1.5170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8417   -2.6203   -2.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4969   -0.7889    1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5031    0.3494    1.9440 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1252    0.5921    2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0419    3.2520    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2196    1.6839    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7081    1.6849   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    2.5032    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790    2.1153    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757    2.4241   -1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5257    0.5718   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037    0.3881   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712   -1.6083   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176   -2.4540   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612   -3.9242    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136   -2.7106    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -3.0240    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -3.8554   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -1.0664    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -1.0348    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7959    0.3228   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -1.6763   -2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.3970    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.8091   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.0198   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -0.5713   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -1.8907    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -2.7569    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670   -2.2645    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -1.6678   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387    0.8249    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6746   -0.3834    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733   -0.9896    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598    0.0748   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688   -1.5509    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300   -1.4173   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505   -0.9716    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8048   -0.9050    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6405    2.5365    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8310    2.3011   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5917    1.0465    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1422    0.1159   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6966    2.5928   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7765   -0.5285   -0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6445   -1.3230   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8000    3.0816   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3176    2.1178   -3.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    1.6334   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243    3.4117   -2.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7864    3.3606    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5983    1.9472    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    3.4325    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7146    2.7075   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    2.5178   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    1.1146   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    1.7969    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    1.4309    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    0.6399    2.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -3.5883    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610   -2.1438    2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -2.0793    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -3.6342    2.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4442   -0.6692   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -3.5672   -2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -2.2245   -3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -2.7720   -2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1647    0.2051    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1370    1.2463    3.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    1.0144    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672   -0.3903    2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
 52 51  1  0
 51 50  1  0
 50 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 57  1  0
 57 58  1  0
 57 56  1  0
 11 54  1  0
 54 55  1  0
 54 53  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 48  1  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  1
 32 34  1  0
 34 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 48 49  1  0
 17 51  1  0
 53 15  1  0
 49 23  1  0
 56  9  1  0
 28 26  1  0
 43 32  1  0
 40 35  1  0
 43 45  1  0
 52114  1  0
 52115  1  0
 52116  1  0
 51113  1  6
 21 79  1  6
 20 77  1  0
 20 78  1  0
 18 75  1  6
 19 76  1  0
 17 74  1  1
 15 73  1  1
 14 71  1  0
 14 72  1  0
 12 69  1  6
 13 70  1  0
 11 68  1  6
  9 67  1  6
  8 65  1  0
  8 66  1  0
  6 63  1  1
  7 64  1  0
  5 62  1  1
  1 59  1  0
  1 60  1  0
  1 61  1  0
 57121  1  1
 58122  1  0
 58123  1  0
 58124  1  0
 54117  1  6
 55118  1  0
 55119  1  0
 55120  1  0
 23 80  1  6
 24 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 27 85  1  0
 27 86  1  0
 27 87  1  0
 48110  1  1
 47108  1  0
 47109  1  0
 46106  1  0
 46107  1  0
 45105  1  1
 28 88  1  6
 29 89  1  0
 29 90  1  0
 30 91  1  6
 31 92  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  6
 41100  1  0
 41101  1  0
 42102  1  0
 42103  1  0
 44104  1  0
 36 97  1  0
 40 98  1  0
 40 99  1  0
 49111  1  0
 49112  1  0
M  END


  Mrv1652309092217322D          

 58 65  0  0  1  0            999 V2000
   -7.1552   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749   -4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067   -3.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264   -2.7387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6582   -2.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4704   -2.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658   -1.1869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2855   -0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734   -0.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1931    0.5102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7249    1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0370    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6931   -0.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4128    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7114   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.2367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5976   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2219   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -1.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -2.5935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7825   -3.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 48 47  1  6  0  0  0
 26 48  1  0  0  0  0
 48 49  1  0  0  0  0
 23 49  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 17 51  1  0  0  0  0
 51 52  1  6  0  0  0
 15 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11 54  1  0  0  0  0
 54 55  1  6  0  0  0
  9 56  1  0  0  0  0
 56 57  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0286789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1

> <INCHI_KEY>
NREAGDHHMSOWKZ-DXJNJSHLSA-N

> <FORMULA>
C43H66O15

> <MOLECULAR_WEIGHT>
822.986

> <EXACT_MASS>
822.440171425

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.90778272108152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl acetate

> <JCHEM_LOGP>
2.8078060823333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.346371913791582

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.15111618627526

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
209.12999999999997

> <JCHEM_REFRACTIVITY>
202.3843

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.356  -9.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.833  -7.738   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.317  -7.467   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -13.826  -6.561   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -13.303  -5.112   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.295  -3.935   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -15.811  -4.206   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -13.772  -2.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.256  -2.216   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.733  -0.767   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.217  -0.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.694   0.952   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.687   2.130   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.178   1.223   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.185   0.046   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.637   0.859   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.168  -1.766   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.207  -3.486   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.716  -2.580   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.708  -1.402   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.224  -1.673   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.748  -3.122   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -11.263  -3.393   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -11.787  -4.841   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.794  -6.019   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   54                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   53                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   49                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   48                                             
CONECT   27   26                                                            
CONECT   28   26   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   43                                             
CONECT   33   32                                                            
CONECT   34   32   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   35                                                       
CONECT   41   34   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   32   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   28   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   26   49                                                  
CONECT   49   48   23                                                       
CONECT   50   21   51                                                       
CONECT   51   50   17   52                                                  
CONECT   52   51                                                            
CONECT   53   15   54                                                       
CONECT   54   53   11   55                                                  
CONECT   55   54                                                            
CONECT   56    9   57                                                       
CONECT   57   56    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
Acetyldigoxin beta isomer	Kegg
Corotal	Kegg
Acetyldigoxin b isomer	Generator
Acetyldigoxin β isomer	Generator
b-Acetyldigoxin	Generator
Β-acetyldigoxin	Generator
Novodigal	MeSH
CT, Digox von	MeSH
Glycotop	MeSH
Acetyldigoxins	MeSH
Digotab	MeSH
Digox von CT	MeSH
Von CT, digox	MeSH
Desglucolanatosides C	MeSH
Digostada	MeSH
alpha Acetyldigoxin	MeSH
alpha-Acetyldigoxin	MeSH
Didier, digoxin	MeSH
Digoxin didier	MeSH
Gladixol N	MeSH
Kardiamed	MeSH
Longdigox	MeSH
Stillacor	MeSH
beta Acetyldigoxin	MeSH

Chemical Formula

C₄₃H₆₆O₁₅

Average Mass

822.9860 Da

Monoisotopic Mass

822.44017 Da

IUPAC Name

(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl acetate

Traditional Name

(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](OC(C)=O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1

InChI Key

NREAGDHHMSOWKZ-DXJNJSHLSA-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
Digitalis lanata	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
Oligosaccharide
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
2-furanone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen 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	2.81	ChemAxon
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	202.38 m³·mol⁻¹	ChemAxon
Polarizability	88.91 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

8525936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10350481

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ravi BG, Guardian MGE, Dickman R, Wang ZQ: Profiling and structural analysis of cardenolides in two species of Digitalis using liquid chromatography coupled with high-resolution mass spectrometry. J Chromatogr A. 2020 May 10;1618:460903. doi: 10.1016/j.chroma.2020.460903. Epub 2020 Jan 22. [PubMed:32035664 ]
Ravi BG, Guardian MGE, Dickman R, Wang ZQ: High-resolution tandem mass spectrometry dataset reveals fragmentation patterns of cardiac glycosides in leaves of the foxglove plants. Data Brief. 2020 Mar 20;30:105464. doi: 10.1016/j.dib.2020.105464. eCollection 2020 Jun. [PubMed:32300626 ]
Sukoyan GV, Gongadze NV: Mechanism of cardioprotective effect of adenocine and non-glycoside cardiotonic drugs during experimental chronic cardiac insufficiency. Bull Exp Biol Med. 2011 Mar;150(5):610-3. doi: 10.1007/s10517-011-1203-5. [PubMed:22235397 ]
Hauck C, Potter T, Bartz M, Wittwer T, Wahlers T, Mehlhorn U, Scheiner-Bobis G, McDonough AA, Bloch W, Schwinger RH, Muller-Ehmsen J: Isoform specificity of cardiac glycosides binding to human Na+,K+-ATPase alpha1beta1, alpha2beta1 and alpha3beta1. Eur J Pharmacol. 2009 Nov 10;622(1-3):7-14. doi: 10.1016/j.ejphar.2009.08.039. Epub 2009 Sep 12. [PubMed:19751721 ]
Sukoyan GV, Antelava NA: Rational drug correction of systemic inflammatory response syndrome in severe experimental heart failure. Bull Exp Biol Med. 2009 Apr;147(4):411-4. doi: 10.1007/s10517-009-0528-9. [PubMed:19704936 ]
Potter T, Hauck C, Pocas ES, Diedrichs H, Adam C, Reuter H, Wittwer T, Wahlers T, da Silva AJ, Costa PR, Noel F, Muller-Ehmsen J: Inhibition of the alpha1beta1 isoform of the Na, K-ATPase by 8-methoxycoumestrol without positive inotropic effect in human myocardium--novel aspects of cardiac glycoside pharmacology. J Cardiovasc Pharmacol. 2009 Jul;54(1):10-5. doi: 10.1097/FJC.0b013e3181a95ab2. [PubMed:19487957 ]
Anderer G, Hellmeyer L, Tekesin I, Schmidt S: [Combination therapy for fetal supraventricular tachycardia with flecainide and digoxin]. Z Geburtshilfe Neonatol. 2005 Feb;209(1):34-7. doi: 10.1055/s-2005-837798. [PubMed:15731979 ]
LOTUS database [Link]

Showing NP-Card for β-acetyldigoxin (NP0286789)

MOL for NP0286789 (β-acetyldigoxin)

3D MOL for NP0286789 (β-acetyldigoxin)

3D SDF for NP0286789 (β-acetyldigoxin)

3D-SDF for NP0286789 (β-acetyldigoxin)

PDB for NP0286789 (β-acetyldigoxin)

3D PDB for NP0286789 (β-acetyldigoxin)

SMILES for NP0286789 (β-acetyldigoxin)

INCHI for NP0286789 (β-acetyldigoxin)

Structure for NP0286789 (β-acetyldigoxin)

3D Structure for NP0286789 (β-acetyldigoxin)