NP-MRD: Showing NP-Card for α-acetyldigoxin (NP0197702)

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Record Information

Version

1.0

Created at

2022-09-04 16:00:44 UTC

Updated at

2022-09-04 16:00:45 UTC

NP-MRD ID

NP0197702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-acetyldigoxin

Description

6-({6-[(6-{[11,16-Dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-4-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate 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. α-acetyldigoxin is found in Digitalis lanata and Digitalis purpurea. 6-({6-[(6-{[11,16-Dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-4-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306031607002D          

 58 65  0  0  0  0            999 V2000
   11.8327    7.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2721    6.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    7.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4312    3.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4282    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3645    7.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9918    5.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8009    7.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    4.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7085    6.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    4.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6160    5.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1766    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236    4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    8.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    4.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7751    3.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4569    8.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0873    4.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0842    6.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1797    5.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5206    6.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146    2.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3357    5.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 21  1  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 24 12  2  0  0  0  0
 24 19  1  0  0  0  0
 25  6  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27  8  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29  9  1  0  0  0  0
 29 24  1  0  0  0  0
 30  7  1  0  0  0  0
 31 16  1  0  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 16  1  0  0  0  0
 35 12  1  0  0  0  0
 36 17  1  0  0  0  0
 37 15  1  0  0  0  0
 38 18  1  0  0  0  0
 39 21  1  0  0  0  0
 39 33  1  0  0  0  0
 40 22  1  0  0  0  0
 40 32  1  0  0  0  0
 41  4  1  0  0  0  0
 41 10  1  0  0  0  0
 41 25  1  0  0  0  0
 41 31  1  0  0  0  0
 42  5  1  0  0  0  0
 42 29  1  0  0  0  0
 42 34  1  0  0  0  0
 43 11  1  0  0  0  0
 43 30  1  0  0  0  0
 43 42  1  0  0  0  0
 44 23  2  0  0  0  0
 45 26  1  0  0  0  0
 46 32  1  0  0  0  0
 47 34  1  0  0  0  0
 48 35  2  0  0  0  0
 49 39  1  0  0  0  0
 50 43  1  0  0  0  0
 51 19  1  0  0  0  0
 51 35  1  0  0  0  0
 52 20  1  0  0  0  0
 52 36  1  0  0  0  0
 53 21  1  0  0  0  0
 53 38  1  0  0  0  0
 54 22  1  0  0  0  0
 54 36  1  0  0  0  0
 55 23  1  0  0  0  0
 55 33  1  0  0  0  0
 56 27  1  0  0  0  0
 56 37  1  0  0  0  0
 57 28  1  0  0  0  0
 57 37  1  0  0  0  0
 58 38  1  0  0  0  0
 58 40  1  0  0  0  0
M  END

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
  -12.6463   -4.2749    3.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0690   -3.7717    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9062   -4.5621    0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6946   -2.4464    1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1403   -1.9829    0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8035   -1.3559    0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4557   -0.4470   -0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1106   -0.6545   -0.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3171    0.4583   -0.7101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7357    0.8512   -2.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3757    2.1893   -2.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584   -0.0332   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.1252   -1.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3432   -0.4276   -1.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827    0.4303   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.1250   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7247    0.1228    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    0.8505    2.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9313    1.2156    2.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    2.0738    1.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    2.0413    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8737    1.0260    0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    1.4867    0.3547 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8584    1.0978    1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    0.3655    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    0.7230    0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2174    2.2119    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855    0.3536   -0.8285 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8610    0.3892   -2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -0.6929   -2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912   -0.2602   -0.9793 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2319   -0.0834    0.3495 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2505    0.4880    1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3268   -0.5591    1.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7930   -1.6870    2.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664   -0.9911    0.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7696   -2.2401    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7556    0.0442   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1025    0.3329    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132   -0.1079    1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0651    0.4439    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9032    0.2136    2.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2438    1.2679    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0897    1.2704   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081   -0.5281   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102   -1.5342   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359   -1.3435   -0.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3481   -2.5321   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    1.1180   -0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.9906   -0.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -0.4809   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    0.1376    0.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9406    1.3723    1.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2840   -0.7009   -1.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5666   -0.2254   -1.3772 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5642    1.2262   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1783   -1.0097   -0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1894   -1.8083   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7253   -4.4411    2.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1062   -5.2196    3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5056   -3.5194    3.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0980   -2.8406   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7372   -0.7932    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0511   -2.1887    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6061    0.5960   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    1.3430   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5366    0.6877   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    2.5710   -2.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802   -1.0690   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327    0.3408   -3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    1.2224   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637    1.2267   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.1824   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    1.7327   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -0.5536    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -0.5353    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    0.1975    2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    2.0592    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    2.9779    1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    2.2387    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    3.0326    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    2.6363    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962    2.0599    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.6013    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069    0.5122    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -0.7279    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    2.4842    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458    2.7195   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    2.5985    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -0.7385   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    1.3673   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.1470   -2.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -1.6704   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4490   -0.6552   -3.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3337    0.6771   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420   -1.0918    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123    0.7278    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0661   -0.1049    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306031607002D          

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M  END
> <DATABASE_ID>
NP0197702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OCC2CC(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)O2)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H66O15/c1-21-39(49)33(55-23(3)44)18-38(53-21)58-40-22(2)54-36(17-32(40)46)52-20-28-14-26(45)15-37(57-28)56-27-8-10-41(4)25(13-27)6-7-30-31(41)16-34(47)42(5)29(9-11-43(30,42)50)24-12-35(48)51-19-24/h12,21-22,25-34,36-40,45-47,49-50H,6-11,13-20H2,1-5H3

> <INCHI_KEY>
KIOXJNPWRPISHM-UHFFFAOYSA-N

> <FORMULA>
C43H66O15

> <MOLECULAR_WEIGHT>
822.986

> <EXACT_MASS>
822.440171425

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
89.78633376961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-[(6-{[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-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.4511907966666677

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.058208820428845

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151115925418294

> <JCHEM_PKA_STRONGEST_BASIC>
-2.795201000790904

> <JCHEM_POLAR_SURFACE_AREA>
209.12999999999994

> <JCHEM_REFRACTIVITY>
202.83090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-[(6-{[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-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      22.088  14.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.041  11.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.144  14.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.209  -0.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.931   7.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.892   6.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.472   7.366   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.066  11.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.758   0.643   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.440   6.824   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.080  13.431   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.518  10.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.628  14.244   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.415   7.459   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.924   6.553   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.988   7.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.589  12.524   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.065  -1.751   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.479   8.543   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.885   4.833   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.550  10.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.596  13.702   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.511   9.085   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      26.636  15.421   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.422   8.636   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.980   6.460   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.115  -3.290   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.120  15.150   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.158   4.702   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.281  -0.806   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.963   8.272   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      22.557  11.982   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      19.002   9.992   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      27.105  12.795   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      14.400   5.104   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      23.027   9.357   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6    7   25                                                       
CONECT    7    6   30                                                       
CONECT    8   10   27                                                       
CONECT    9   11   29                                                       
CONECT   10    8   41                                                       
CONECT   11    9   43                                                       
CONECT   12   24   35                                                       
CONECT   13   25   27                                                       
CONECT   14   26   28                                                       
CONECT   15   26   37                                                       
CONECT   16   31   34                                                       
CONECT   17   32   36                                                       
CONECT   18   33   38                                                       
CONECT   19   24   51                                                       
CONECT   20   28   52                                                       
CONECT   21    1   39   53                                                  
CONECT   22    2   40   54                                                  
CONECT   23    3   44   55                                                  
CONECT   24   12   19   29                                                  
CONECT   25    6   13   41                                                  
CONECT   26   14   15   45                                                  
CONECT   27    8   13   56                                                  
CONECT   28   14   20   57                                                  
CONECT   29    9   24   42                                                  
CONECT   30    7   31   43                                                  
CONECT   31   16   30   41                                                  
CONECT   32   17   40   46                                                  
CONECT   33   18   39   55                                                  
CONECT   34   16   42   47                                                  
CONECT   35   12   48   51                                                  
CONECT   36   17   52   54                                                  
CONECT   37   15   56   57                                                  
CONECT   38   18   53   58                                                  
CONECT   39   21   33   49                                                  
CONECT   40   22   32   58                                                  
CONECT   41    4   10   25   31                                             
CONECT   42    5   29   34   43                                             
CONECT   43   11   30   42   50                                             
CONECT   44   23                                                            
CONECT   45   26                                                            
CONECT   46   32                                                            
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   39                                                            
CONECT   50   43                                                            
CONECT   51   19   35                                                       
CONECT   52   20   36                                                       
CONECT   53   21   38                                                       
CONECT   54   22   36                                                       
CONECT   55   23   33                                                       
CONECT   56   27   37                                                       
CONECT   57   28   37                                                       
CONECT   58   38   40                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-4-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetic acid	Generator

Chemical Formula

C₄₃H₆₆O₁₅

Average Mass

822.9860 Da

Monoisotopic Mass

822.44017 Da

IUPAC Name

6-({6-[(6-{[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-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

Traditional Name

6-({6-[(6-{[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-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OCC2CC(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)O2)OC1C

InChI Identifier

InChI=1S/C43H66O15/c1-21-39(49)33(55-23(3)44)18-38(53-21)58-40-22(2)54-36(17-32(40)46)52-20-28-14-26(45)15-37(57-28)56-27-8-10-41(4)25(13-27)6-7-30-31(41)16-34(47)42(5)29(9-11-43(30,42)50)24-12-35(48)51-19-24/h12,21-22,25-34,36-40,45-47,49-50H,6-11,13-20H2,1-5H3

InChI Key

KIOXJNPWRPISHM-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
Digitalis lanata	LOTUS Database	35616633
Digitalis purpurea	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
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
O-glycosyl compound
Disaccharide
Glycosyl compound
2-furanone
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Dihydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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	1.72	ALOGPS
logP	2.45	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-2.8	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	10	ChemAxon
Refractivity	202.83 m³·mol⁻¹	ChemAxon
Polarizability	89.79 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

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

91545

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for α-acetyldigoxin (NP0197702)

MOL for NP0197702 (α-acetyldigoxin)

3D MOL for NP0197702 (α-acetyldigoxin)

3D SDF for NP0197702 (α-acetyldigoxin)

3D-SDF for NP0197702 (α-acetyldigoxin)

PDB for NP0197702 (α-acetyldigoxin)

3D PDB for NP0197702 (α-acetyldigoxin)

SMILES for NP0197702 (α-acetyldigoxin)

INCHI for NP0197702 (α-acetyldigoxin)

Structure for NP0197702 (α-acetyldigoxin)

3D Structure for NP0197702 (α-acetyldigoxin)