NP-MRD: Showing NP-Card for (-)-Lyconoside III (NP0073614)

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Record Information

Version

2.0

Created at

2022-04-28 18:50:11 UTC

Updated at

2022-04-28 18:50:12 UTC

NP-MRD ID

NP0073614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Lyconoside III

Description

(25R)-3beta-[(2-O-alpha-L-Rhamnopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]spirosta-5-ene-12beta-ol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (-)-Lyconoside III is found in Solanum lycocarpum. Based on a literature review very few articles have been published on (25R)-3beta-[(2-O-alpha-L-Rhamnopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]spirosta-5-ene-12beta-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220502D          

 63 71  0  0  1  0            999 V2000
   10.8476    1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    2.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7645    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937    2.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7470    1.8815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5707    1.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0240    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    1.0963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0998    1.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4701    2.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8834    3.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2843    1.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5514    1.5312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    2.1111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3349    2.8484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    1.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365    1.8436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6277    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    0.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415    2.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118    2.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9584    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287    4.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1523    4.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6056    3.5957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2354    2.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6887    2.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3184    1.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7717    0.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4014    0.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5778   -0.0426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1245    0.6467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4948    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075   -0.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548   -0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4293    3.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7995    4.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6231    4.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9934    5.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5401    5.8553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7165    5.8074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3462    5.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2632    6.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6335    7.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9104    6.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8170    5.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765    3.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226    5.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457    5.6635    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
  9 11  1  1  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 21  1  1  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
 24 27  1  6  0  0  0
 19 28  1  6  0  0  0
 14 29  1  1  0  0  0
 13 30  1  1  0  0  0
  2 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 42 46  1  1  0  0  0
 41 47  1  6  0  0  0
 40 48  1  6  0  0  0
 36 49  1  6  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  6  0  0  0
 56 57  1  0  0  0  0
 53 58  1  1  0  0  0
 52 59  1  6  0  0  0
 51 60  1  1  0  0  0
 35 61  1  6  0  0  0
 34 62  1  6  0  0  0
 62 63  1  0  0  0  0
M  END

     RDKit          3D

135143  0  0  0  0  0  0  0  0999 V2000
   -3.9828   -0.2184    3.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -1.6759    3.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3522   -1.6745    1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7730   -1.3314   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -0.0939   -0.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8672   -0.1807   -1.9061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1348    0.3877   -1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236   -0.4964   -2.3754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6697   -0.1266   -3.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6253    0.8451   -3.5337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1176    2.2053   -3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1916    3.0928   -3.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7994   -0.5725    3.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    1.1138    3.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.8731    4.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -2.5695    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493   -2.4966    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515   -2.4183    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -0.3872    2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -0.4250   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -1.7613    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140   -2.6103    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -1.2860   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3073   -1.9574    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353   -0.3561    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7310    0.4284   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6754   -0.2802   -2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4443   -2.9057   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0530   -2.4046   -3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308   -1.6178   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987   -0.1232   -3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    0.0813    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699    2.2409    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9429    0.9952   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    1.2369    3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -0.0045    2.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    1.7423    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982    1.6483   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286    3.6848   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45112  1  0
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 46114  1  0
M  END


  Mrv1652304282220502D          

 63 71  0  0  1  0            999 V2000
   10.8476    1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179    2.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7645    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937    2.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7470    1.8815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5707    1.9294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0240    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    1.0963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0998    1.7856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4701    2.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8834    3.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2843    1.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5514    1.5312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    2.1111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3365    1.8436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6277    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9584    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287    4.2370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.7717    0.7426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4014    0.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5778   -0.0426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1245    0.6467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4948    1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2075   -0.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548   -0.6839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4293    3.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7995    4.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6231    4.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9934    5.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5401    5.8553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7165    5.8074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3462    5.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2632    6.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6335    7.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9104    6.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8170    5.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765    3.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226    5.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457    5.6635    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
  9 11  1  1  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 21  1  1  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
 24 27  1  6  0  0  0
 19 28  1  6  0  0  0
 14 29  1  1  0  0  0
 13 30  1  1  0  0  0
  2 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 42 46  1  1  0  0  0
 41 47  1  6  0  0  0
 40 48  1  6  0  0  0
 36 49  1  6  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 54 56  1  6  0  0  0
 56 57  1  0  0  0  0
 53 58  1  1  0  0  0
 52 59  1  6  0  0  0
 51 60  1  1  0  0  0
 35 61  1  6  0  0  0
 34 62  1  6  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-26(63-45)13-25-23-7-6-21-12-22(9-10-43(21,4)24(23)14-29(48)44(25,30)5)58-42-39(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)28(16-47)60-42)61-41-37(55)35(53)32(50)27(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44-,45-/m1/s1

> <INCHI_KEY>
XNHZDPAJXHYTSI-BFGMSUTKSA-N

> <FORMULA>
C45H72O18

> <MOLECULAR_WEIGHT>
901.053

> <EXACT_MASS>
900.471865478

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
97.4488228022667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,10'R,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-10'-oloxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.5691025833333332

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.375797226162028

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.8846738204158

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109099242616

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
217.47760000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,10'R,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-10'-oloxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <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      20.249   2.404   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.940   3.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.094   5.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.556   4.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710   6.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.173   6.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.482   4.799   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.328   3.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.865   3.602   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711   2.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.174   2.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.637   2.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.099   2.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.253   3.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.944   4.709   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.849   5.792   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.481   5.085   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.731   3.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.363   2.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.267   3.941   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.959   5.317   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.724   2.500   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.204   2.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.228   3.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.772   4.882   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.291   5.132   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.708   3.192   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.130   1.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.422   2.037   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.408   0.670   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      22.477   3.870   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      23.169   5.246   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.322   6.533   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.014   7.909   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.551   7.999   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.397   6.712   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.706   5.336   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      25.552   4.049   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      24.861   2.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.707   1.386   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.016   0.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.479  -0.079   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.632   1.207   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      23.324   2.583   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.095   1.118   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      22.787  -1.456   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      25.862  -1.277   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      27.245   1.476   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      26.935   6.801   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      27.626   8.178   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      29.163   8.267   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.854   9.643   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.008  10.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      27.471  10.840   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      26.780   9.464   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      26.625  12.127   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      27.316  13.503   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      29.699  12.306   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      31.392   9.733   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      30.009   6.980   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      25.242   9.375   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      22.167   9.196   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      22.859  10.572   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15   18   29                                             
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   22   26                                             
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27   24                                                            
CONECT   28   19                                                            
CONECT   29   14                                                            
CONECT   30   13                                                            
CONECT   31    2   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   62                                                  
CONECT   35   34   36   61                                                  
CONECT   36   35   37   49                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   48                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43                                                            
CONECT   46   42                                                            
CONECT   47   41                                                            
CONECT   48   40                                                            
CONECT   49   36   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   60                                                  
CONECT   52   51   53   59                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54   50                                                       
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58   53                                                            
CONECT   59   52                                                            
CONECT   60   51                                                            
CONECT   61   35                                                            
CONECT   62   34   63                                                       
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Value	Source
(25R)-3b-[(2-O-a-L-Rhamnopyranosyl-3-O-b-D-glucopyranosyl-b-D-galactopyranosyl)oxy]spirosta-5-ene-12b-ol	Generator
(25R)-3Β-[(2-O-α-L-rhamnopyranosyl-3-O-β-D-glucopyranosyl-β-D-galactopyranosyl)oxy]spirosta-5-ene-12β-ol	Generator

Chemical Formula

C₄₅H₇₂O₁₈

Average Mass

901.0530 Da

Monoisotopic Mass

900.47187 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,10'R,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-10'-oloxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-26(63-45)13-25-23-7-6-21-12-22(9-10-43(21,4)24(23)14-29(48)44(25,30)5)58-42-39(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)28(16-47)60-42)61-41-37(55)35(53)32(50)27(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44-,45-/m1/s1

InChI Key

XNHZDPAJXHYTSI-BFGMSUTKSA-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
Solanum lycocarpum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
12-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen 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	0.19	ALOGPS
logP	-0.57	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	217.48 m³·mol⁻¹	ChemAxon
Polarizability	97.45 Å³	ChemAxon
Number of Rings	9	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

101447949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Lyconoside III (NP0073614)

MOL for NP0073614 ((-)-Lyconoside III)

3D MOL for NP0073614 ((-)-Lyconoside III)

3D SDF for NP0073614 ((-)-Lyconoside III)

3D-SDF for NP0073614 ((-)-Lyconoside III)

PDB for NP0073614 ((-)-Lyconoside III)

3D PDB for NP0073614 ((-)-Lyconoside III)

SMILES for NP0073614 ((-)-Lyconoside III)

INCHI for NP0073614 ((-)-Lyconoside III)

Structure for NP0073614 ((-)-Lyconoside III)

3D Structure for NP0073614 ((-)-Lyconoside III)