Np mrd loader

Showing NP-Card for beta-Solanine (NP0047708)

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Record Information
Version1.0
Created at2022-03-17 20:44:38 UTC
Updated at2022-03-17 20:44:38 UTC
NP-MRD IDNP0047708
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Solanine
DescriptionBeta-Solanine, also known as β-solanine, 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. Beta-Solanine is a very strong basic compound (based on its pKa). Outside of the human body, beta-solanine has been detected, but not quantified in, alcoholic beverages and potato. beta-Solanine is found in Solanum chacoense. It was first documented in 2000 (PMID: 11413487). This could make beta-solanine a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047708 (beta-Solanine)


  Mrv0541 05061307182D          

 51 58  0  0  0  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7274   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5364   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5496   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8010   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565   -2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073    0.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3871   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0809    0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8141   -3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6100   -1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5211   -2.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   -1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4760   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
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 19  2  1  0  0  0  0
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 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
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 22  7  1  0  0  0  0
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 36 33  1  0  0  0  0
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 38 20  1  0  0  0  0
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 39  4  1  0  0  0  0
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 39 24  1  0  0  0  0
 39 29  1  0  0  0  0
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 40 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  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 34  1  0  0  0  0
 48 21  1  0  0  0  0
 48 37  1  0  0  0  0
 49 27  1  0  0  0  0
 49 36  1  0  0  0  0
 50 28  1  0  0  0  0
 50 37  1  0  0  0  0
 51 35  1  0  0  0  0
 51 36  1  0  0  0  0
M  END
Download

3D MOL for NP0047708 (beta-Solanine)

Download
3D SDF for NP0047708 (beta-Solanine)

  Mrv0541 05061307182D          

 51 58  0  0  0  0            999 V2000
    3.1087   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0642    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4024   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4628    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7274   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405   -2.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5364   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5496   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8010   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565   -2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8294   -1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940   -2.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475   -1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    0.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0073    0.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3871   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0809    0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8141   -3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6100   -1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5211   -2.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559   -0.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   -1.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4760   -1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030   -2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  5  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  2  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 19  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  3  1  0  0  0  0
 38 11  1  0  0  0  0
 38 20  1  0  0  0  0
 38 23  1  0  0  0  0
 39  4  1  0  0  0  0
 39 12  1  0  0  0  0
 39 24  1  0  0  0  0
 39 29  1  0  0  0  0
 40 15  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  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 34  1  0  0  0  0
 48 21  1  0  0  0  0
 48 37  1  0  0  0  0
 49 27  1  0  0  0  0
 49 36  1  0  0  0  0
 50 28  1  0  0  0  0
 50 37  1  0  0  0  0
 51 35  1  0  0  0  0
 51 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

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

> <INCHI_KEY>
OCVQAFQRXHOFMV-UHFFFAOYSA-N

> <FORMULA>
C39H63NO11

> <MOLECULAR_WEIGHT>
721.9176

> <EXACT_MASS>
721.440111863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
82.66585029873735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.3419835711803671

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.649562771182286

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.275103762852726

> <JCHEM_PKA_STRONGEST_BASIC>
11.82736943596446

> <JCHEM_POLAR_SURFACE_AREA>
181.76999999999998

> <JCHEM_REFRACTIVITY>
185.68400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047708 (beta-Solanine)
Download
PDB for NP0047708 (beta-Solanine)
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       5.803  -2.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.067   3.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.920   1.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.240   2.130   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.325  -0.174   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.891  -2.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.381  -2.488   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.342   0.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.940   0.681   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.410   1.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.430   0.983   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.900   1.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.418  -1.935   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.142  -1.648   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.329  -1.935   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.997   0.631   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.899  -6.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.819  -1.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.087   1.602   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.908  -1.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.434  -0.777   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.887  -1.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.904   0.127   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.377  -0.728   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.852   0.681   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.885  -0.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.491  -0.827   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.916  -5.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.343   0.712   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.001  -1.129   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.426  -5.455   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.495  -2.587   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.479  -3.744   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.948  -2.840   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.442  -4.298   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.969  -3.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.438  -2.538   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.414  -0.174   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.883   0.731   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.346  -0.777   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      28.014   1.789   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      19.389  -6.009   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      30.018   0.028   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      23.920  -6.914   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      31.005  -2.889   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.973  -5.203   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.965  -1.682   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.944  -1.079   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      26.475  -1.984   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.422  -3.695   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      25.952  -4.600   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5    8   18                                                       
CONECT    6    7   20                                                       
CONECT    7    6   22                                                       
CONECT    8    5   25                                                       
CONECT    9   11   21                                                       
CONECT   10   12   23                                                       
CONECT   11    9   38                                                       
CONECT   12   10   39                                                       
CONECT   13   20   21                                                       
CONECT   14   24   26                                                       
CONECT   15   18   40                                                       
CONECT   16   27   41                                                       
CONECT   17   28   42                                                       
CONECT   18    1    5   15                                                  
CONECT   19    2   25   29                                                  
CONECT   20    6   13   38                                                  
CONECT   21    9   13   48                                                  
CONECT   22    7   23   24                                                  
CONECT   23   10   22   38                                                  
CONECT   24   14   22   39                                                  
CONECT   25    8   19   40                                                  
CONECT   26   14   29   40                                                  
CONECT   27   16   30   49                                                  
CONECT   28   17   31   50                                                  
CONECT   29   19   26   39                                                  
CONECT   30   27   32   43                                                  
CONECT   31   28   35   44                                                  
CONECT   32   30   33   45                                                  
CONECT   33   32   36   46                                                  
CONECT   34   35   37   47                                                  
CONECT   35   31   34   51                                                  
CONECT   36   33   49   51                                                  
CONECT   37   34   48   50                                                  
CONECT   38    3   11   20   23                                             
CONECT   39    4   12   24   29                                             
CONECT   40   15   25   26                                                  
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   34                                                            
CONECT   48   21   37                                                       
CONECT   49   27   36                                                       
CONECT   50   28   37                                                       
CONECT   51   35   36                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

Download
3D PDB for NP0047708 (beta-Solanine)
Download
SMILES for NP0047708 (beta-Solanine)
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
Download
INCHI for NP0047708 (beta-Solanine)
InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3
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View in JSmol
Synonyms
ValueSource
b-SolanineGenerator
Β-solanineGenerator
Chemical FormulaC39H63NO11
Average Mass721.9176 Da
Monoisotopic Mass721.44011 Da
IUPAC Name2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number61877-94-9
SMILES
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChI Identifier
InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3
InChI KeyOCVQAFQRXHOFMV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum chacoensePlant
Solanum tuberosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal saponins  
Alternative Parents
Substituents
  • Steroidal saponin
    • 

  • Diterpene glycoside
    • 

  • Solanidane skeleton
    • 

  • Diterpenoid
    • 

  • Steroidal alkaloid
    • 

  • Terpene glycoside
    • 

  • Delta-5-steroid
    • 

  • Azasteroid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Disaccharide
    • 

  • Alkaloid or derivatives
    • 

  • Indolizidine
    • 

  • N-alkylpyrrolidine
    • 

  • Oxane
    • 

  • Piperidine
    • 

  • Pyrrolidine
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Primary alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.91ALOGPS
logP0.34ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)12.28ChemAxon
pKa (Strongest Basic)11.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area181.77 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity185.68 m³·mol⁻¹ChemAxon
Polarizability82.67 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0033696  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011806  
KNApSAcK IDC00034457  
Chemspider ID24785734  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75114729  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487  ] 
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246  ] 
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880  ] 
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567  ]