NP-MRD: Showing NP-Card for 4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one (NP0289026)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 19:01:01 UTC

Updated at

2022-09-09 19:01:01 UTC

NP-MRD ID

NP0289026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one

Description

4-(5-{[5-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,17-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. 4-(5-{[5-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,17-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


  Mrv1533004171518042D          

 56 63  0  0  0  0            999 V2000
    8.4420    8.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    8.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    7.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    7.1054    0.0000 C   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
    6.5087    4.9228    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
    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
    4.2663   -1.2846    0.0000 O   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
    2.3905   -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
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   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
    6.0056    7.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859    8.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    9.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    8.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    9.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 25 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 22 43  1  0  0  0  0
 17 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
   12.1779    2.0741    2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    1.6887    1.2979 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9237    0.3996    1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648    0.1761    0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2516   -0.8414    0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -0.4071    0.1749 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1348   -0.5076    1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779   -1.5756    1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284   -1.3577    0.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2240   -2.1480    0.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.4296    0.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5130   -1.6982    2.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5036   -3.0620    2.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.1325    2.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -1.5827    1.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1682   -0.4786    0.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -0.3824    0.5693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9831    0.9029    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.9248    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    0.7706    0.0177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7818    1.9443   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472   -0.4854   -0.6508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3123   -0.6550   -2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138   -0.6846   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686    0.4446   -1.0415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6185    0.5785    0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2500    1.5802    1.1782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0557    2.8855    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6513    1.1899    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    0.8993    0.2397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0510    2.1803   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6106   -0.0129    0.7289 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9741    0.3506    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9360    0.6950    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1658    0.9964    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2239    1.3465    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9129    0.8213   -0.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6054    0.3920   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3088   -1.4009    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0070   -1.3590   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8318    0.1112   -0.8173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4606    0.3367   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -0.5447   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -2.4962    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.8207   -0.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6169   -2.7614   -1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6850   -0.8286 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0823   -3.0955   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228   -1.0385   -1.0207 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   -0.1437   -2.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1649   -0.0860   -0.8772 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5066   -0.4443   -2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098    1.2097   -1.1198 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0470    0.9669   -1.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085    1.8217    0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5891    3.1979   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    2.4348    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8609    2.9233    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8665    1.2722    2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6079    2.4039    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6830    1.1561    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0156    0.7005   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.4233    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8323   -0.5797    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0488   -0.2648    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -0.3369    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -1.1871    3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -3.3887    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.0234    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.4712    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.1263    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -1.2059    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    0.8890    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    1.8012    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    1.9305    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8300    0.1261    2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    2.9210   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794    1.8189   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    2.0370   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594   -1.3359   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991   -1.6480   -2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    0.0965   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933   -1.6844   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2251   -0.5571   -2.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309    1.3673   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211   -0.4150    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970    1.4463    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1785    3.1010   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    0.3391    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1588    2.0468    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5361    3.0774    0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1298    2.3563   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0227    2.1705   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5779   -0.1124    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7856    0.7359    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0611    0.9966   -1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5519   -0.6605   -1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2647   -2.1547    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1016   -1.7380   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1007   -1.9637   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2119   -1.7523    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9184    0.8598   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -1.5885   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    0.1104   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.9521   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -3.4360   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -3.3822   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -2.1682   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.3986   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -3.3729   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.8491   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    0.7139   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095   -0.8490   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911   -1.4359   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2565    1.9154   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6452    0.3163   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4128    1.4253    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7657    3.5583   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 22 43  1  0
 15 44  1  0
 44 45  1  0
 45 46  1  0
  9 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
  4 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55  2  1  0
 49  6  1  0
 45 11  1  0
 43 17  1  0
 26 20  1  0
 41 30  1  0
 38 33  1  0
 41 25  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  6
  4 61  1  6
  6 62  1  6
  7 63  1  0
  7 64  1  0
  9 65  1  6
 11 66  1  1
 12 67  1  1
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  1
 17 72  1  1
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 21 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  1
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  6
 26 86  1  1
 27 87  1  1
 28 88  1  0
 29 89  1  0
 29 90  1  0
 31 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  1
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 42102  1  0
 34 95  1  0
 38 96  1  0
 38 97  1  0
 43103  1  0
 43104  1  0
 45105  1  6
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  6
 48110  1  0
 49111  1  6
 50112  1  0
 51113  1  1
 52114  1  0
 53115  1  6
 54116  1  0
 55117  1  1
 56118  1  0
M  END


  Mrv1533004171518042D          

 56 63  0  0  0  0            999 V2000
    8.4420    8.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    8.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    7.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    7.1054    0.0000 C   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
    6.5087    4.9228    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
    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
    4.2663   -1.2846    0.0000 O   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
    2.3905   -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
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   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
    6.0056    7.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859    8.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    9.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    8.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    9.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 25 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 22 43  1  0  0  0  0
 17 43  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2COC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5C(O)CC5(C)C(CCC65O)C5=CC(=O)OC5)C4)OC3C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O16/c1-17-30(44)32(46)34(48)37(53-17)55-26-16-51-36(33(47)31(26)45)56-35-18(2)52-28(13-24(35)41)54-21-7-9-38(3)20(12-21)5-6-23-29(38)25(42)14-39(4)22(8-10-40(23,39)49)19-11-27(43)50-15-19/h11,17-18,20-26,28-37,41-42,44-49H,5-10,12-16H2,1-4H3

> <INCHI_KEY>
PKHQKJZFVQEEGY-UHFFFAOYSA-N

> <FORMULA>
C40H62O16

> <MOLECULAR_WEIGHT>
798.92

> <EXACT_MASS>
798.403785916

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11179844939574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.07087579133333358

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.94278655037006

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181443437224092

> <JCHEM_PKA_STRONGEST_BASIC>
-3.168424516060866

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
191.91240000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      15.758  15.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.242  14.983   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.719  13.534   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.203  13.263   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.211  14.441   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.695  14.170   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.734  15.889   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.741  17.066   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.250  16.160   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.773  17.609   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   49                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   35                                             
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   25   30   36                                             
CONECT   36   35                                                            
CONECT   37   32   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   37                                                       
CONECT   43   22   17                                                       
CONECT   44   15   45                                                       
CONECT   45   44   11   46                                                  
CONECT   46   45                                                            
CONECT   47    9   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    6   50                                                  
CONECT   50   49                                                            
CONECT   51    4   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    2   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₆

Average Mass

798.9200 Da

Monoisotopic Mass

798.40379 Da

IUPAC Name

4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2COC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5C(O)CC5(C)C(CCC65O)C5=CC(=O)OC5)C4)OC3C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C40H62O16/c1-17-30(44)32(46)34(48)37(53-17)55-26-16-51-36(33(47)31(26)45)56-35-18(2)52-28(13-24(35)41)54-21-7-9-38(3)20(12-21)5-6-23-29(38)25(42)14-39(4)22(8-10-40(23,39)49)19-11-27(43)50-15-19/h11,17-18,20-26,28-37,41-42,44-49H,5-10,12-16H2,1-4H3

InChI Key

PKHQKJZFVQEEGY-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

Not Available

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
14-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
Glycosyl compound
O-glycosyl compound
Oxane
2-furanone
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.63	ALOGPS
logP	0.071	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	191.91 m³·mol⁻¹	ChemAxon
Polarizability	85.11 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one (NP0289026)

MOL for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D MOL for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D SDF for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D-SDF for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

PDB for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D PDB for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

SMILES for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

INCHI for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

Structure for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D Structure for NP0289026 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)