NP-MRD: Showing NP-Card for Tuboanoside B (NP0072520)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 17:51:58 UTC

Updated at

2022-04-28 17:51:58 UTC

NP-MRD ID

NP0072520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tuboanoside B

Description

(1S,2R,3S,5R,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(1R,4R,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]Octan-6-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-3-yl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Tuboanoside B is found in Tubocapsicum anomalum . Based on a literature review very few articles have been published on (1S,2R,3S,5R,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(1R,4R,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]Octan-6-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219512D          

 58 65  0  0  1  0            999 V2000
   -2.8926    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    2.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1897    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    1.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0237    2.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8307    2.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0856    3.3303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5336    3.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0382    1.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4507    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.6955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0584    2.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    3.3455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4873    2.9330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4873    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    1.6955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9103    2.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    2.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    3.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    2.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5487    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    1.0494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9077    1.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1626    2.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6106    2.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8656    3.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6725    3.5748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9275    4.3594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7344    4.5309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2865    3.9178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0315    3.1332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2246    2.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3905    2.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894    5.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754    4.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597    0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    0.0933    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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  1  0  0  0
  8 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 25 34  1  1  0  0  0
 18 35  1  1  0  0  0
  2 36  1  1  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 50 51  1  0  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  1  0  0  0
 41 55  1  6  0  0  0
 40 56  1  1  0  0  0
 39 57  1  6  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

122129  0  0  0  0  0  0  0  0999 V2000
    0.0935   -1.8966    3.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -2.3584    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -3.3108    1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.7258    1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854   -2.1197   -0.2712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8223   -2.5966   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.5144   -0.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1305   -1.8986   -0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -1.9210    0.4538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2423   -3.2801    0.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7414   -3.4882    1.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5414   -4.7725    1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827   -5.8223    1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6374   -2.3793    2.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9369   -1.4810    3.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2778   -1.6609    1.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1149   -2.5478    0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2091   -1.1992    0.2103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1392    0.1803    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    0.8212   -0.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5270    1.5391   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499    2.7648   -0.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8881    2.7436    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6288    4.0546    1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    3.6424   -1.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6806    3.8552   -2.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6692    3.0423   -0.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6726    3.3926    0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8264    1.5790   -0.6320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6523    1.3578   -1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.3255   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279    0.0615   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.3374   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    1.8983   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    0.8017   -1.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9379    1.2666   -0.8205 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5157    2.5468   -1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7877    2.5724   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    1.0876   -0.1858 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5600    0.9281   -0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3573    1.8390    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5309    1.0934    1.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2630    2.0356    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9340   -0.0503    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -0.2599    2.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -0.8958    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139   -0.4486   -0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5587   -0.4196   -0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3762    0.6153   -0.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7250    0.1342    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5851    1.7566   -0.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.3217   -0.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4628    0.0047   -2.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -0.9497   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.4573   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -0.4729   -0.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0189   -0.9856   -1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0917   -1.5880   -2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -0.7862    3.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -2.3676    4.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -2.1567    4.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -2.9667   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -3.5634   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -2.6956   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -1.3204    0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -1.6062    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -3.5834    2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550   -4.6830    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9402   -5.0103    2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -6.6401    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727   -2.7827    2.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4702   -0.6615    3.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596   -0.8264    1.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0022   -2.5979    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5493   -1.4879   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7821   -0.0071   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    3.2080   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400    2.2813    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449    2.1736    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971    4.2207    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276    4.6191   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754    3.1348   -2.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5604    3.5624   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067    3.4642    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3256    1.1306    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2227    0.5583   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -0.3849   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    0.5376   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    2.0602   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    2.7116   -1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.3500   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    0.6481   -2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    1.3458    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    3.4460   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623    2.4548   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    3.0953   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    3.0342    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.8558    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042    1.2791   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8017    2.6997   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    2.2450    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4696    2.6042    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175    1.5016    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8132    2.7585    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054   -1.2149   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0495   -1.3991   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5824   -0.1713   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3458    0.0476   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207   -0.7978    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1980    0.9502    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803    1.5017   -1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    0.5781   -2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813   -1.0922   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    0.1733   -3.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936   -1.7469   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4110   -0.7177    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.5535   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.4527   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -0.2632    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -1.4248   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -1.0500   -3.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -2.6663   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  6
 39 52  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 57  5  1  0
 18  9  1  0
 29 20  1  0
 57 32  1  0
 56 35  1  0
 52 36  1  0
 47 40  1  0
 49 42  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  5 62  1  1
  6 63  1  0
  6 64  1  0
  7 65  1  1
 31 87  1  0
 31 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  6
 36 93  1  1
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  1
 40 99  1  6
 41100  1  0
 41101  1  0
 43102  1  0
 43103  1  0
 43104  1  0
 47105  1  6
 48106  1  0
 48107  1  0
 50108  1  0
 50109  1  0
 50110  1  0
 51111  1  0
 53112  1  0
 53113  1  0
 53114  1  0
 54115  1  0
 54116  1  0
 55117  1  0
 55118  1  0
 56119  1  1
 58120  1  0
 58121  1  0
 58122  1  0
  9 66  1  1
 11 67  1  1
 12 68  1  0
 12 69  1  0
 13 70  1  0
 14 71  1  1
 15 72  1  0
 16 73  1  1
 17 74  1  0
 18 75  1  6
 20 76  1  6
 22 77  1  6
 23 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  1
 26 82  1  0
 27 83  1  6
 28 84  1  0
 29 85  1  1
 30 86  1  0
M  END


  Mrv1652304282219512D          

 58 65  0  0  1  0            999 V2000
   -2.8926    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446    2.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1897    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    1.5895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0237    2.3741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8307    2.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0856    3.3303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5336    3.9433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    4.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    2.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0382    1.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4507    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439    1.6955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0584    2.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0584    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    3.3455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4873    2.9330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4873    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    1.6955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9103    2.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    3.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118    2.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    2.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    3.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8036    2.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5487    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    1.0494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9077    1.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1626    2.0056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6106    2.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8656    3.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6725    3.5748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9275    4.3594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7344    4.5309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2865    3.9178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0315    3.1332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2246    2.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5836    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3905    2.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    4.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9894    5.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754    4.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597    0.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    0.0933    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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  1  0  0  0
  8 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 25 34  1  1  0  0  0
 18 35  1  1  0  0  0
  2 36  1  1  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 50 51  1  0  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  1  0  0  0
 41 55  1  6  0  0  0
 40 56  1  1  0  0  0
 39 57  1  6  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@H](CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H]5C[C@@]6(C)C(=O)O[C@@H]5C[C@@]6(C)O)[C@@]4(C)CC[C@@H]3[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O16/c1-18(45)53-29-13-20(54-37-35(33(49)31(47)28(17-44)56-37)58-36-34(50)32(48)30(46)27(16-43)55-36)12-19-6-7-21-23-8-9-24(39(23,2)11-10-25(21)42(19,29)5)22-14-40(3)38(51)57-26(22)15-41(40,4)52/h6,20-37,43-44,46-50,52H,7-17H2,1-5H3/t20-,21+,22-,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37-,39+,40+,41-,42+/m1/s1

> <INCHI_KEY>
YPDNZYNSVIOHHP-NPUGLBHFSA-N

> <FORMULA>
C42H64O16

> <MOLECULAR_WEIGHT>
824.958

> <EXACT_MASS>
824.419435981

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.14413461347904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,5R,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(1R,4R,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-3-yl acetate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.37513884900000194

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.691247028442987

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.086767440156343

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
200.06600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5R,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(1R,4R,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.400   6.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.430   5.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.954   3.928   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.448   3.607   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.972   2.143   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.466   1.823   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.435   2.967   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.911   4.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.417   4.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.893   6.216   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.863   7.361   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.339   8.826   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.845   9.146   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.308   9.970   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.387   5.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.880   5.576   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.626   5.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.102   3.791   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.071   2.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.841   1.313   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.348   1.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.509   3.165   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.842   3.935   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.842   5.475   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.176   6.245   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.510   5.475   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.510   3.935   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.176   3.165   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.433   4.192   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.433   5.218   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.037   4.567   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.326   6.781   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.049   5.529   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.176   7.785   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.246   4.822   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.936   5.712   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.967   4.568   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.491   3.103   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.521   1.959   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.028   2.279   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.504   3.744   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.473   4.888   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.949   6.353   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.455   6.673   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.931   8.138   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.438   8.458   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.468   7.313   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.992   5.849   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -13.486   5.529   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -16.023   4.704   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -17.529   5.024   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -16.974   7.634   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -14.913   9.922   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -11.901   9.282   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -13.010   4.064   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -12.058   1.135   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.045   0.494   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.539   0.174   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8    4   10   15                                             
CONECT   10    9    1   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9                                                            
CONECT   16    8   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22   35                                             
CONECT   19   18    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30   34                                             
CONECT   26   25   27   32   33                                             
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
CONECT   35   18                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   57                                                  
CONECT   40   39   41   56                                                  
CONECT   41   40   42   55                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45                                                            
CONECT   55   41                                                            
CONECT   56   40                                                            
CONECT   57   39   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3S,5R,10S,11S,14R,15S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-[(1R,4R,6R,8R)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₆₄O₁₆

Average Mass

824.9580 Da

Monoisotopic Mass

824.41944 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H](CC2=CC[C@H]3[C@@H]4CC[C@H]([C@H]5C[C@@]6(C)C(=O)O[C@@H]5C[C@@]6(C)O)[C@@]4(C)CC[C@@H]3[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C42H64O16/c1-18(45)53-29-13-20(54-37-35(33(49)31(47)28(17-44)56-37)58-36-34(50)32(48)30(46)27(16-43)55-36)12-19-6-7-21-23-8-9-24(39(23,2)11-10-25(21)42(19,29)5)22-14-40(3)38(51)57-26(22)15-41(40,4)52/h6,20-37,43-44,46-50,52H,7-17H2,1-5H3/t20-,21+,22-,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37-,39+,40+,41-,42+/m1/s1

InChI Key

YPDNZYNSVIOHHP-NPUGLBHFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Tubocapsicum anomalum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
24-hydroxysteroid
Steroid lactone
Steroid ester
Diterpene lactone
Diterpenoid
Androstane-skeleton
Delta-5-steroid
Terpene glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Delta valerolactone
Delta_valerolactone
Oxane
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Acetal
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Primary 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	-0.21	ALOGPS
logP	-0.38	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.07 m³·mol⁻¹	ChemAxon
Polarizability	88.14 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

162884702

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tuboanoside B (NP0072520)

MOL for NP0072520 (Tuboanoside B)

3D MOL for NP0072520 (Tuboanoside B)

3D SDF for NP0072520 (Tuboanoside B)

3D-SDF for NP0072520 (Tuboanoside B)

PDB for NP0072520 (Tuboanoside B)

3D PDB for NP0072520 (Tuboanoside B)

SMILES for NP0072520 (Tuboanoside B)

INCHI for NP0072520 (Tuboanoside B)

Structure for NP0072520 (Tuboanoside B)

3D Structure for NP0072520 (Tuboanoside B)