NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0219912)

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Record Information

Version

2.0

Created at

2022-09-05 21:03:35 UTC

Updated at

2022-09-05 21:03:36 UTC

NP-MRD ID

NP0219912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

Gamma2-Solamarine, also known as γ2-solamarine or khasianine, 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. Gamma2-Solamarine is a very strong basic compound (based on its pKa). Outside of the human body, gamma2-solamarine has been detected, but not quantified in, root vegetables. 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol is found in Solanum aculeatissimum, Solanum dulcamara, Solanum nigrum and Solanum virginianum. This could make gamma2-solamarine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061304452D          

 51 58  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9688   -5.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7924   -5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1626   -6.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9862   -6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6056   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4396   -5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523   -3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0693   -4.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   -6.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565   -7.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4293   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2632   -5.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2457   -4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584   -2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  6  2  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 19  1  0  0  0  0
 28 26  1  0  0  0  0
 29 20  1  0  0  0  0
 30 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  4  1  0  0  0  0
 37 11  1  0  0  0  0
 37 21  1  0  0  0  0
 37 24  1  0  0  0  0
 38  5  1  0  0  0  0
 38 12  1  0  0  0  0
 38 25  1  0  0  0  0
 38 28  1  0  0  0  0
 39 13  1  0  0  0  0
 39 19  1  0  0  0  0
 40 16  1  0  0  0  0
 40 39  1  0  0  0  0
 41 17  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 20  1  0  0  0  0
 47 35  1  0  0  0  0
 48 22  1  0  0  0  0
 48 36  1  0  0  0  0
 49 27  1  0  0  0  0
 49 36  1  0  0  0  0
 50 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 26  1  0  0  0  0
 51 39  1  0  0  0  0
M  END

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
   11.0527   -2.5722    1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534   -1.9652    1.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8571   -0.4889    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5786    0.2357    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    0.1033    0.3292 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8333   -1.3011    0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9744   -2.1390    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    0.5543    1.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895    1.3317    1.1046 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0421    0.6111    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.3412   -0.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1365    0.0699   -0.2964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6266   -0.6018    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.3479    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040    0.4532    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    0.6518    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.2078   -0.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1655    0.6047   -0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0556   -0.4456   -0.1012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8410   -0.4721   -1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862    0.4998   -1.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2407    1.9033   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3643    2.7566   -1.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    0.4960   -0.1796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4893   -0.6419   -0.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8438   -0.4892   -0.1295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3926   -0.8865    1.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7731   -1.1409    0.9468 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4680   -1.1225    2.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8695   -2.5594    0.3980 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8525   -3.4274    1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6434   -2.7738   -0.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7829   -3.8068   -1.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3876   -1.4398   -1.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9739    0.6346    1.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.7997   -0.3068    1.1950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3060   -1.5487    1.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1641    0.5645   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    1.1923   -0.5935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3406    2.6246   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    1.2603   -0.7589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8710    2.5112   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    2.7243   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.5609   -0.8502 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9859    1.6991   -2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5100    1.7182   -0.3333 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6128    0.9681   -0.8501 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5271    0.1077   -2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4725   -2.8742    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6808   -1.7792    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -3.3948    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7584   -0.8782    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1853    1.7022    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -0.9241   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   -1.4432   -0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061304452D          

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    4.6734   -0.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4293   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2632   -5.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584   -2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  6  2  0  0  0  0
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 22  9  1  0  0  0  0
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 23  7  1  0  0  0  0
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 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  4  1  0  0  0  0
 37 11  1  0  0  0  0
 37 21  1  0  0  0  0
 37 24  1  0  0  0  0
 38  5  1  0  0  0  0
 38 12  1  0  0  0  0
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 39 13  1  0  0  0  0
 39 19  1  0  0  0  0
 40 16  1  0  0  0  0
 40 39  1  0  0  0  0
 41 17  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 20  1  0  0  0  0
 47 35  1  0  0  0  0
 48 22  1  0  0  0  0
 48 36  1  0  0  0  0
 49 27  1  0  0  0  0
 49 36  1  0  0  0  0
 50 34  1  0  0  0  0
 50 35  1  0  0  0  0
 51 26  1  0  0  0  0
 51 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3

> <INCHI_KEY>
KRQDMAXNTWLTDZ-UHFFFAOYSA-N

> <FORMULA>
C39H63NO11

> <MOLECULAR_WEIGHT>
721.9176

> <EXACT_MASS>
721.440111863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
81.53909852048638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.115116222666665

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.499485811342254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.948316831019683

> <JCHEM_PKA_STRONGEST_BASIC>
9.539943811828564

> <JCHEM_POLAR_SURFACE_AREA>
179.55999999999995

> <JCHEM_REFRACTIVITY>
185.22970000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.475 -10.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.012 -10.319   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.704 -11.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.241 -11.784   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.397  -5.172   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.087 -10.498   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.706  -3.796   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.396  -9.121   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       8.724  -0.960   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.857 -12.982   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      24.932 -13.160   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      26.935  -5.261   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      26.625 -10.587   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.859  -9.032   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6    7   21                                                       
CONECT    7    6   23                                                       
CONECT    8   13   18                                                       
CONECT    9   11   22                                                       
CONECT   10   12   24                                                       
CONECT   11    9   37                                                       
CONECT   12   10   38                                                       
CONECT   13    8   39                                                       
CONECT   14   21   22                                                       
CONECT   15   25   26                                                       
CONECT   16   18   40                                                       
CONECT   17   27   41                                                       
CONECT   18    1    8   16                                                  
CONECT   19    2   28   39                                                  
CONECT   20    3   29   47                                                  
CONECT   21    6   14   37                                                  
CONECT   22    9   14   48                                                  
CONECT   23    7   24   25                                                  
CONECT   24   10   23   37                                                  
CONECT   25   15   23   38                                                  
CONECT   26   15   28   51                                                  
CONECT   27   17   34   49                                                  
CONECT   28   19   26   38                                                  
CONECT   29   20   30   42                                                  
CONECT   30   29   32   43                                                  
CONECT   31   33   34   44                                                  
CONECT   32   30   35   45                                                  
CONECT   33   31   36   46                                                  
CONECT   34   27   31   50                                                  
CONECT   35   32   47   50                                                  
CONECT   36   33   48   49                                                  
CONECT   37    4   11   21   24                                             
CONECT   38    5   12   25   28                                             
CONECT   39   13   19   40   51                                             
CONECT   40   16   39                                                       
CONECT   41   17                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   20   35                                                       
CONECT   48   22   36                                                       
CONECT   49   27   36                                                       
CONECT   50   34   35                                                       
CONECT   51   26   39                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
g2-Solamarine	Generator
Γ2-solamarine	Generator
g-Solamarine	HMDB
Khasianine	HMDB
L-Rhamnopyranosyl-14-D-glucopyranose solasodine	HMDB

Chemical Formula

C₃₉H₆₃NO₁₁

Average Mass

721.9176 Da

Monoisotopic Mass

721.44011 Da

IUPAC Name

2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1

InChI Identifier

InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3

InChI Key

KRQDMAXNTWLTDZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum aculeatissimum	LOTUS Database	35616633
Solanum dulcamara	LOTUS Database	35616633
Solanum nigrum	LOTUS Database	35616633
Solanum virginianum	LOTUS Database	35616633

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

Not Available

Substituents

Not Available

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	2.07	ALOGPS
logP	2.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	179.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.23 m³·mol⁻¹	ChemAxon
Polarizability	81.54 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	No	ChemAxon

External Links

HMDB ID

HMDB0029371

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000441

KNApSAcK ID

Not Available

Chemspider ID

2720519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3479482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0219912)

MOL for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0219912 (2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)