NP-MRD: Showing NP-Card for lanoxin (NP0273833)

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Record Information

Version

2.0

Created at

2022-09-08 21:00:06 UTC

Updated at

2022-09-08 21:00:06 UTC

NP-MRD ID

NP0273833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lanoxin

Description

4-(5-{[5-({5-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2,5-dihydrofuran-2-one 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. lanoxin is found in Digitalis viridiflora and Streptomyces purpurascens. 4-(5-{[5-({5-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517482D          

 55 62  0  0  0  0            999 V2000
    3.5693    7.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    6.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    6.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    5.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    4.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    5.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    5.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 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
 36 37  1  0  0  0  0
 36 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
 31 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 28 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  0  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  0  0  0  0
M  END

     RDKit          3D

119126  0  0  0  0  0  0  0  0999 V2000
    1.6222    1.9894   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    0.6073   -0.9692 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3209   -0.4068   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885   -0.5489    0.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3994    0.5073    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    0.1182    0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4796    0.2746    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    1.3580    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    1.4079    0.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5209    2.9032   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    0.9617    0.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8015    1.6405   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1672    1.0510   -0.3052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0283    2.0564    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4464   -0.1978    0.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4479    0.0360    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0493   -1.2874   -0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4590   -1.0852   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4428   -1.8435   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6720   -1.3710   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8523   -1.8091   -0.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3898   -0.2947   -1.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9925   -0.0811   -1.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9476   -2.4914    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5301   -2.3781    0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2686   -0.8908    1.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2078   -0.5482    2.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365   -0.5302    0.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7051   -0.9062   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -0.6858   -1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390    0.7386   -1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3379    0.8969   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3713    0.2131    1.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1781   -0.2596    2.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.3728    0.2118 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1064    1.3725    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    0.8466    0.2251 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2416    1.0962    1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    0.2829    1.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3810    0.6186    2.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    0.6340   -0.0541 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2740   -0.1174   -0.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273    0.6360   -0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4161    0.3174    0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8708   -1.1195    0.7617 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7824   -1.3282    1.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388   -1.2815   -0.5819 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6254   -0.3971   -0.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5808   -0.8196   -1.6529 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4299   -1.8203   -1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0522    0.4242   -1.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.4718   -1.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0603    1.3332   -0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8685    0.5645   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8045    2.7188    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612    1.6744   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4684    0.9571   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6460    2.9561    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4843    0.0062    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2539   -0.6721    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3720   -1.4835   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0380    1.9484   -1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5357   -0.5850    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    1.1905    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -0.8756    2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824   -0.5851    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -0.2548    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293    0.7456    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595    2.1812    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8741    0.5740    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 59  1  6
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 53116  1  6
 54117  1  0
 54118  1  0
 54119  1  0
M  END


  Mrv1533004191517482D          

 55 62  0  0  0  0            999 V2000
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    4.1011    6.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3526    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    4.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 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
 36 37  1  0  0  0  0
 36 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
 31 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 28 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  0  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  0  0  0  0
M  END
> <DATABASE_ID>
NP0273833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3

> <INCHI_KEY>
LTMHDMANZUZIPE-UHFFFAOYSA-N

> <FORMULA>
C41H64O14

> <MOLECULAR_WEIGHT>
780.949

> <EXACT_MASS>
780.429606741

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
86.12165075463832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.366680672000001

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98355438761116

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.151115824532209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976075008150179

> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999997

> <JCHEM_REFRACTIVITY>
193.23280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanoxin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.663  13.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.655  12.450   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.171  12.721   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.164  11.544   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.641  10.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.125   9.824   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.602   8.376   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.132  11.002   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.616  10.731   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.634   8.918   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   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   32                                             
CONECT   27   26                                                            
CONECT   28   26   29   49                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   31   36   42                                             
CONECT   42   41                                                            
CONECT   43   38   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   43                                                       
CONECT   49   28   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                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Value	Source
Digoxin	MeSH
Digoxina boehringer	MeSH
Dilanacin	MeSH
Lanoxin PG	MeSH
Lanoxin-PG	MeSH
Nativelle, digoxine	MeSH
Digoregen	MeSH
Hemigoxine nativelle	MeSH
Mapluxin	MeSH
Boehringer, digoxina	MeSH
Digacin	MeSH
Digitek	MeSH
Lanacordin	MeSH
Lanicor	MeSH
Lanoxin	MeSH
Lenoxin	MeSH
Digoxine nativelle	MeSH
Lanoxicaps	MeSH
Nativelle, hemigoxine	MeSH

Chemical Formula

C₄₁H₆₄O₁₄

Average Mass

780.9490 Da

Monoisotopic Mass

780.42961 Da

IUPAC Name

4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

Traditional Name

lanoxin

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)OC2C)OC1C

InChI Identifier

InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3

InChI Key

LTMHDMANZUZIPE-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 viridiflora	LOTUS Database	35616633
Streptomyces purpurascens	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
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
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	1.04	ALOGPS
logP	2.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	193.23 m³·mol⁻¹	ChemAxon
Polarizability	86.12 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

3062

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for lanoxin (NP0273833)

MOL for NP0273833 (lanoxin)

3D MOL for NP0273833 (lanoxin)

3D SDF for NP0273833 (lanoxin)

3D-SDF for NP0273833 (lanoxin)

PDB for NP0273833 (lanoxin)

3D PDB for NP0273833 (lanoxin)

SMILES for NP0273833 (lanoxin)

INCHI for NP0273833 (lanoxin)

Structure for NP0273833 (lanoxin)

3D Structure for NP0273833 (lanoxin)