NP-MRD: Showing NP-Card for solasodine 3-O-β-D-glucopyranoside (NP0339944)

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Record Information

Version

2.0

Created at

2024-09-12 00:22:37 UTC

Updated at

2024-09-12 00:22:37 UTC

NP-MRD ID

NP0339944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

solasodine 3-O-β-D-glucopyranoside

Description

Solasodine 3-O-β-D-glucopyranoside 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. Based on a literature review a small amount of articles have been published on solasodine 3-O-β-D-glucopyranoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302542D          

 41 47  0  0  0  0            999 V2000
   -1.2765   -6.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -5.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -5.0488    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    1.1657   -5.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -6.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -4.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -5.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -6.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -6.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -5.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -6.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887   -4.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -5.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1595   -4.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5298   -3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534   -3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006   -3.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365   -4.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237   -2.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359   -4.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 17 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 27 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 38  1  0  0  0  0
 11 39  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 40  1  0  0  0  0
M  CHG  1   4   1
M  END


  Mrv2104 05272302542D          

 41 47  0  0  0  0            999 V2000
   -1.2765   -6.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -5.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -5.0488    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    1.1657   -5.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -6.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -6.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -4.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -5.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -5.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009   -6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -6.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -6.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -5.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4015   -6.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887   -4.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -5.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -5.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -5.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190   -5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2426   -5.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1595   -4.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5298   -3.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534   -3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0006   -3.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365   -4.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237   -2.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -2.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3359   -4.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -6.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 17 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 27 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15 38  1  0  0  0  0
 11 39  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 40  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
NP0339944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)C[N+]1

> <INCHI_IDENTIFIER>
InChI=1/C33H52NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,35-38H,6-16H2,1-4H3/q+1

> <INCHI_KEY>
NOYAMUQJJBVGBI-UHFFFAOYNA-N

> <FORMULA>
C33H52NO7

> <MOLECULAR_WEIGHT>
574.778

> <EXACT_MASS>
574.373829439

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.60269057656667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',7,9,13-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-1'-ylium

> <JCHEM_LOGP>
1.5174313997907187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.200090025428624

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
153.76009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5',7,9,13-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-1'-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.383 -11.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.863 -11.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.320  -9.674   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.200  -9.424   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       2.176 -10.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.632 -12.056   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.113 -12.306   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.867  -9.239   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.390  -9.471   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.639 -10.991   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.162 -11.223   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.008 -12.510   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.545 -12.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.237 -11.044   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.774 -10.955   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.083 -12.331   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.465  -9.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.619  -8.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.082  -8.381   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.390  -9.758   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.853  -9.847   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.758  -8.764   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.003  -9.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.849 -10.776   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.386 -10.686   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.077  -9.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.231  -8.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.922  -6.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.460  -6.558   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.306  -7.844   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.843  -7.755   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.535  -6.379   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.615  -9.221   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.151  -5.182   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.076  -5.361   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.694  -8.113   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.158 -12.152   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.620 -12.241   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.330 -12.520   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.271 -11.698   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.039 -13.221   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   40                                             
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   21   39                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17   38                                             
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   11   22                                                  
CONECT   22   21    9                                                       
CONECT   23   17   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   26                                                       
CONECT   34   29                                                            
CONECT   35   28                                                            
CONECT   36   27                                                            
CONECT   37   24   38                                                       
CONECT   38   37   15                                                       
CONECT   39   11                                                            
CONECT   40   10   41    5                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂NO₇

Average Mass

574.7780 Da

Monoisotopic Mass

574.37383 Da

IUPAC Name

5',7,9,13-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-1'-ylium

Traditional Name

5',7,9,13-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-en-1'-ylium

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)C[N+]1

InChI Identifier

InChI=1/C33H52NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,35-38H,6-16H2,1-4H3/q+1

InChI Key

NOYAMUQJJBVGBI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Diterpene glycoside
Spirosolane skeleton
Diterpenoid
Steroidal alkaloid
Terpene glycoside
Azasteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Azaspirodecane
Alkaloid or derivatives
Piperidine
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

an <i>O</i>-glucosylsterol (CPD-13081 )

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	1.52	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	153.76 m³·mol⁻¹	ChemAxon
Polarizability	66.6 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for solasodine 3-O-β-D-glucopyranoside (NP0339944)

MOL for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

3D MOL for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

3D SDF for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

3D-SDF for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

PDB for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

3D PDB for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

SMILES for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

INCHI for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

Structure for NP0339944 (solasodine 3-O-β-D-glucopyranoside)

3D Structure for NP0339944 (solasodine 3-O-β-D-glucopyranoside)