NP-MRD: Showing NP-Card for (-)-Solasodoside A (NP0072338)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 17:41:44 UTC

Updated at

2022-04-28 17:41:44 UTC

NP-MRD ID

NP0072338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Solasodoside A

Description

Solasodoside A 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. (-)-Solasodoside A is found in Solanum sodomaeum and Solanum sodomeum. Based on a literature review very few articles have been published on Solasodoside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219412D          

 72 81  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  0  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  2  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
    3.5682    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.2998    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
   12.0415    2.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4948    1.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3184    1.4319    0.0000 O   0  0  0  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  2  0  0  0  0  0  0  0  0  0
   12.5778   -0.0426    0.0000 C   0  0  1  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
   11.3009    0.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306   -0.1385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1070   -0.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7367   -0.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900   -1.6129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0137   -1.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3839   -0.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8198   -2.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131   -0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537    0.5029    0.0000 O   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
   14.6784   -0.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1317   -1.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9553   -1.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3256   -0.5401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8723    0.1492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0486    0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2425    0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1492   -0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4086   -1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7614   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2147   -2.7518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0383   -2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4916   -3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214   -4.1304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2978   -4.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8444   -3.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0208   -3.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9275   -4.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5747   -4.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9656    1.5278    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
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 19 30  1  6  0  0  0
 14 31  1  1  0  0  0
  2 32  1  1  0  0  0
 33 32  1  6  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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  6  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
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 44 46  1  1  0  0  0
 43 47  1  6  0  0  0
 42 48  1  1  0  0  0
 41 49  1  1  0  0  0
 37 50  1  6  0  0  0
 36 51  1  1  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  1  0  0  0
 55 59  1  6  0  0  0
 54 60  1  1  0  0  0
 53 61  1  1  0  0  0
 62 61  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  1  0  0  0
 66 69  1  6  0  0  0
 65 70  1  1  0  0  0
 35 71  1  6  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

154163  0  0  0  0  0  0  0  0999 V2000
   13.1952   -0.9573    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319   -0.9097    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013    0.3823   -0.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5251    0.7704    0.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5062    0.1946   -0.3978 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0038   -0.7932   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0140   -0.0767   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0153    0.6950   -1.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8824    2.1964   -1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    1.1688   -1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6140    1.3970   -0.5302 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4251    0.8054   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    0.8659   -0.2491 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0792    0.2318   -0.4991 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4191    0.9763   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.4210   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.1222   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.6520   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.1067   -0.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6543   -0.6681    0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -0.5672    0.5698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6130    0.1404    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    0.1736    1.5428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6878   -0.4496    2.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799   -0.3472    2.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -0.2905    0.2400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3628    0.5959   -0.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5641    1.0634   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7383    0.6946   -2.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9430    1.1153   -3.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0619    0.4701   -2.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0987    2.6199   -3.0886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3561    3.1532   -4.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7595    3.1813   -2.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8791    4.5587   -2.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    2.5542   -1.1911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6998    3.0042   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3692    3.8252    0.6045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7895    3.2072    1.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1120    2.7709    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0145    3.9781    1.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8849    3.8949    2.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1768    5.2498    1.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9918    6.3448    1.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0992    5.1582    0.5099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1818    6.1845    0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0840   -1.6507   -0.2009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9805   -2.6371    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -1.8756    0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9180   -2.6769   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5585   -3.8781    0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1588   -4.0269    0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -4.8489    1.1993 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6478   -4.0258    2.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -5.9296    1.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1769   -7.0541    1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521   -6.3161    0.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4642   -7.2391    0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -5.0926   -0.6445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4541   -5.1741   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    1.1268    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    0.4004    1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -0.2335    0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0755   -1.7090    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407    0.4797    0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9131    0.2267    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.5537    2.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    0.1185    0.8756 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9985   -1.3672    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    0.6303    0.7662 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5364   -0.4412    0.5671 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1546   -0.7686    1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9876   -0.4297    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1474   -0.5992    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3907   -2.0207    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5010    1.0653    0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1443   -1.0429   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662   -1.7279   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4354    0.5802   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034   -0.8813   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0284    0.3677   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5418    2.5029   -2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8881    2.6160   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1887    2.5822   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    2.4589   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285   -0.2120   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311    1.5230   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    1.9117    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.8275   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    2.0610   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.8904   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    0.4938   -2.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -0.5228   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.7289   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442    0.6607   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878    0.0862   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2542    1.2740    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809   -1.5069    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    0.1386    3.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4543    0.4613    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6698   -0.4199    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3897    0.5981   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0637    0.8376   -4.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7174   -0.4614   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9442    0.2536   -3.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3633    1.1695   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8743    2.8991   -2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3188    2.9344   -4.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443    2.8246   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    4.9379   -3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    2.9400   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691    3.9836    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1736    2.2443    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4445    2.0388    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5581    4.0216    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7846    3.6990    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7025    5.2324    2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8298    6.1473    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125    5.2658   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098    6.6550   -0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -1.6642   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594   -2.6669   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212   -2.4709    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -3.9132    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -5.2784    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -4.6644    3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -3.5456    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -3.2466    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -5.6567    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -7.8172    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -6.7372   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -7.8511   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -5.0613   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -5.8764   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    1.5533    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    1.8820   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.3393    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    1.1642    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -2.2729    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -1.8875    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -2.1541    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    1.5830    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964    0.8784    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -0.8008    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338    1.6794    2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7571    0.1375    3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -1.7786   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -1.7260    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -1.7673    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    1.2808    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1855   -1.3595    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0933   -0.1904    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   -0.4523    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3202   -1.8627    2.0367 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
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  1
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  6
 68 70  1  0
 70 71  1  0
 71 72  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 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
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 26 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
  8  3  1  0
 70 11  1  0
 49 21  1  0
 59 51  1  0
 71  5  1  0
 36 28  1  0
 45 38  1  0
 68 13  1  0
 65 14  1  0
 63 17  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  3 76  1  1
  6 77  1  0
  6 78  1  0
  7 79  1  0
  7 80  1  0
  8 81  1  6
  9 82  1  0
  9 83  1  0
  9 84  1  0
 11 85  1  1
 12 86  1  0
 12 87  1  0
 13 88  1  1
 14 89  1  6
 15 90  1  0
 15 91  1  0
 16 92  1  0
 18 93  1  0
 18 94  1  0
 19 95  1  6
 61135  1  0
 61136  1  0
 62137  1  0
 62138  1  0
 64139  1  0
 64140  1  0
 64141  1  0
 65142  1  1
 66143  1  0
 66144  1  0
 67145  1  0
 67146  1  0
 69147  1  0
 69148  1  0
 69149  1  0
 70150  1  1
 71151  1  6
 72152  1  0
 72153  1  0
 72154  1  0
 21 96  1  6
 23 97  1  1
 24 98  1  0
 24 99  1  0
 25100  1  0
 26101  1  1
 28102  1  1
 30103  1  6
 31104  1  0
 31105  1  0
 31106  1  0
 32107  1  1
 33108  1  0
 34109  1  6
 35110  1  0
 36111  1  1
 38112  1  1
 40113  1  0
 40114  1  0
 41115  1  6
 42116  1  0
 43117  1  1
 44118  1  0
 45119  1  6
 46120  1  0
 47121  1  6
 48122  1  0
 49123  1  1
 51124  1  1
 53125  1  6
 54126  1  0
 54127  1  0
 54128  1  0
 55129  1  1
 56130  1  0
 57131  1  6
 58132  1  0
 59133  1  6
 60134  1  0
M  END


  Mrv1652304282219412D          

 72 81  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  0  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  2  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
    3.5682    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.2998    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
   12.0415    2.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4948    1.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3184    1.4319    0.0000 O   0  0  0  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  2  0  0  0  0  0  0  0  0  0
   12.5778   -0.0426    0.0000 C   0  0  1  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
   11.3009    0.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306   -0.1385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1070   -0.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7367   -0.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1900   -1.6129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0137   -1.5650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3839   -0.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670   -2.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8198   -2.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131   -0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6537    0.5029    0.0000 O   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
   14.6784   -0.6360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1317   -1.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9553   -1.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3256   -0.5401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8723    0.1492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0486    0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2425    0.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1492   -0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4086   -1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7614   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2147   -2.7518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0383   -2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4916   -3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214   -4.1304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2978   -4.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8444   -3.4890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0208   -3.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9275   -4.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5747   -4.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9656    1.5278    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
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 19 30  1  6  0  0  0
 14 31  1  1  0  0  0
  2 32  1  1  0  0  0
 33 32  1  6  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
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  6  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
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 44 46  1  1  0  0  0
 43 47  1  6  0  0  0
 42 48  1  1  0  0  0
 41 49  1  1  0  0  0
 37 50  1  6  0  0  0
 36 51  1  1  0  0  0
 52 51  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  1  0  0  0
 55 59  1  6  0  0  0
 54 60  1  1  0  0  0
 53 61  1  1  0  0  0
 62 61  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  1  0  0  0
 66 69  1  6  0  0  0
 65 70  1  1  0  0  0
 35 71  1  6  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072338

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O21/c1-20-10-15-51(72-44(20)62-7)21(2)32-30(71-51)17-28-26-9-8-24-16-25(11-13-49(24,5)27(26)12-14-50(28,32)6)66-48-43(70-46-39(60)36(57)33(54)22(3)64-46)40(61)41(31(18-52)67-48)68-47-42(37(58)34(55)23(4)65-47)69-45-38(59)35(56)29(53)19-63-45/h8,20-23,25-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51+/m1/s1

> <INCHI_KEY>
VCECIHZIKPKTCU-VAFBMZKQSA-N

> <FORMULA>
C51H82O21

> <MOLECULAR_WEIGHT>
1031.196

> <EXACT_MASS>
1030.53485966

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
111.41373836402138

> <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-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2S,2'S,4'S,5R,6R,7'S,8'R,9'S,12'S,13'R,16'S)-6-methoxy-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'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.7326695756666673

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.307700612121057

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.851762788261805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395625

> <JCHEM_POLAR_SURFACE_AREA>
303.83

> <JCHEM_REFRACTIVITY>
246.7055000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2S,2'S,4'S,5R,6R,7'S,8'R,9'S,12'S,13'R,16'S)-6-methoxy-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'-eneoxy]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  O   UNK     0       6.661   0.809   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.141   0.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.130   1.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.422   2.037   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.477   3.870   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      23.324   2.583   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.861   2.673   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      25.707   1.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.016   0.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.479  -0.079   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.632   1.207   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.095   1.118   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      20.404  -0.258   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.866  -0.348   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.175  -1.724   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.021  -3.011   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.559  -2.921   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.250  -1.545   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      21.405  -4.208   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.330  -4.387   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.638  -1.814   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.020   0.939   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.787  -1.456   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      25.862  -1.277   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      27.400  -1.187   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.246  -2.474   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.783  -2.384   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.474  -1.008   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.628   0.278   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      28.091   0.189   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      30.319   1.655   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      32.012  -0.919   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      30.629  -3.671   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      27.555  -3.850   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      28.401  -5.137   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      29.938  -5.047   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      30.784  -6.334   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      30.093  -7.710   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      28.556  -7.800   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      27.710  -6.513   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      26.172  -6.602   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      27.865  -9.176   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      30.939  -8.997   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      27.245   1.476   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      27.936   2.852   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   32                                                  
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                                                       
CONECT   14   13   15   18   31                                             
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22   26                                             
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27   24                                                            
CONECT   28   23   29                                                       
CONECT   29   28                                                            
CONECT   30   19                                                            
CONECT   31   14                                                            
CONECT   32    2   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   71                                                  
CONECT   36   35   37   51                                                  
CONECT   37   36   38   50                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44                                                            
CONECT   47   43                                                            
CONECT   48   42                                                            
CONECT   49   41                                                            
CONECT   50   37                                                            
CONECT   51   36   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   61                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   52                                                       
CONECT   58   56                                                            
CONECT   59   55                                                            
CONECT   60   54                                                            
CONECT   61   53   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65                                                            
CONECT   71   35   72                                                       
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₂O₂₁

Average Mass

1031.1960 Da

Monoisotopic Mass

1030.53486 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2S,2'S,4'S,5R,6R,7'S,8'R,9'S,12'S,13'R,16'S)-6-methoxy-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'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C51H82O21/c1-20-10-15-51(72-44(20)62-7)21(2)32-30(71-51)17-28-26-9-8-24-16-25(11-13-49(24,5)27(26)12-14-50(28,32)6)66-48-43(70-46-39(60)36(57)33(54)22(3)64-46)40(61)41(31(18-52)67-48)68-47-42(37(58)34(55)23(4)65-47)69-45-38(59)35(56)29(53)19-63-45/h8,20-23,25-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48-,49+,50+,51+/m1/s1

InChI Key

VCECIHZIKPKTCU-VAFBMZKQSA-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 sodomaeum	Plant	KNApSAcK
Solanum sodomeum	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
Prostaglandin skeleton
Eicosanoid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.69	ALOGPS
logP	0.73	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	303.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	246.71 m³·mol⁻¹	ChemAxon
Polarizability	111.41 Å³	ChemAxon
Number of Rings	10	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

C00032169

Chemspider ID

9796936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11622188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Solasodoside A (NP0072338)

MOL for NP0072338 ((-)-Solasodoside A)

3D MOL for NP0072338 ((-)-Solasodoside A)

3D SDF for NP0072338 ((-)-Solasodoside A)

3D-SDF for NP0072338 ((-)-Solasodoside A)

PDB for NP0072338 ((-)-Solasodoside A)

3D PDB for NP0072338 ((-)-Solasodoside A)

SMILES for NP0072338 ((-)-Solasodoside A)

INCHI for NP0072338 ((-)-Solasodoside A)

Structure for NP0072338 ((-)-Solasodoside A)

3D Structure for NP0072338 ((-)-Solasodoside A)