Np mrd loader

Showing NP-Card for alpha-Solamarine (NP0047945)

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Record Information
Version2.0
Created at2022-03-17 20:48:31 UTC
Updated at2022-03-17 20:48:31 UTC
NP-MRD IDNP0047945
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Solamarine
DescriptionAlpha-Solamarine, also known as α-solamarine, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Alpha-Solamarine is a very strong basic compound (based on its pKa). Outside of the human body, alpha-solamarine has been detected, but not quantified in, potato and root vegetables. alpha-Solamarine is found in Solanum dulcamara, Solanum medians and Solanum pinnatisectum. This could make alpha-solamarine a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047945 (alpha-Solamarine)


  Mrv0541 05061307452D          

 62 70  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
   18.4642   -4.4848    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
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   14.2632   -5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0047945 (alpha-Solamarine)

Download
3D SDF for NP0047945 (alpha-Solamarine)

  Mrv0541 05061307452D          

 62 70  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
   18.4642   -4.4848    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
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    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
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M  END
> <DATABASE_ID>
NP0047945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)OC11CCC(C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-37(55)38(33(51)29(18-48)58-41)60-42-39(35(53)32(50)28(17-47)59-42)61-40-36(54)34(52)31(49)21(3)56-40/h6,19-21,23-42,46-55H,7-18H2,1-5H3

> <INCHI_KEY>
RCTKRNCKOYYRIO-UHFFFAOYSA-N

> <FORMULA>
C45H73NO16

> <MOLECULAR_WEIGHT>
884.0582

> <EXACT_MASS>
883.492935293

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
97.8204099214611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[3,5-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-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.34428057700000136

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.343275014574559

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.880555886056309

> <JCHEM_PKA_STRONGEST_BASIC>
9.539656360163168

> <JCHEM_POLAR_SURFACE_AREA>
258.7099999999999

> <JCHEM_REFRACTIVITY>
217.64300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[3,5-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-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047945 (alpha-Solamarine)
Download
PDB for NP0047945 (alpha-Solamarine)
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      34.467  -8.372   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      26.625 -10.587   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.775  -6.996   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.471  -9.300   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.622  -5.709   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.008  -9.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.930  -4.333   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.854  -8.103   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.393  -4.243   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.706  -3.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.397  -5.172   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.163  -6.727   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.547  -5.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.626  -6.637   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       8.724  -0.960   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      25.087 -10.498   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      36.159  -5.798   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      29.699 -10.766   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      34.777  -3.046   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      31.392  -8.193   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      31.702  -2.867   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      32.238  -6.906   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      26.780  -7.924   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      26.935  -5.261   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      30.009  -5.440   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   43                                                            
CONECT    5   44                                                            
CONECT    6    7   22                                                       
CONECT    7    6   24                                                       
CONECT    8   13   19                                                       
CONECT    9   11   23                                                       
CONECT   10   12   25                                                       
CONECT   11    9   43                                                       
CONECT   12   10   44                                                       
CONECT   13    8   45                                                       
CONECT   14   22   23                                                       
CONECT   15   26   27                                                       
CONECT   16   19   46                                                       
CONECT   17   28   47                                                       
CONECT   18   29   48                                                       
CONECT   19    1    8   16                                                  
CONECT   20    2   30   45                                                  
CONECT   21    3   31   56                                                  
CONECT   22    6   14   43                                                  
CONECT   23    9   14   57                                                  
CONECT   24    7   25   26                                                  
CONECT   25   10   24   43                                                  
CONECT   26   15   24   44                                                  
CONECT   27   15   30   62                                                  
CONECT   28   17   32   59                                                  
CONECT   29   18   33   58                                                  
CONECT   30   20   27   44                                                  
CONECT   31   21   34   49                                                  
CONECT   32   28   35   50                                                  
CONECT   33   29   38   51                                                  
CONECT   34   31   36   52                                                  
CONECT   35   32   39   53                                                  
CONECT   36   34   40   54                                                  
CONECT   37   38   41   55                                                  
CONECT   38   33   37   60                                                  
CONECT   39   35   42   61                                                  
CONECT   40   36   56   61                                                  
CONECT   41   37   57   58                                                  
CONECT   42   39   59   60                                                  
CONECT   43    4   11   22   25                                             
CONECT   44    5   12   26   30                                             
CONECT   45   13   20   46   62                                             
CONECT   46   16   45                                                       
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   21   40                                                       
CONECT   57   23   41                                                       
CONECT   58   29   41                                                       
CONECT   59   28   42                                                       
CONECT   60   38   42                                                       
CONECT   61   39   40                                                       
CONECT   62   27   45                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

Download
3D PDB for NP0047945 (alpha-Solamarine)
Download
SMILES for NP0047945 (alpha-Solamarine)
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)OC11CCC(C)CN1
Download
INCHI for NP0047945 (alpha-Solamarine)
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-37(55)38(33(51)29(18-48)58-41)60-42-39(35(53)32(50)28(17-47)59-42)61-40-36(54)34(52)31(49)21(3)56-40/h6,19-21,23-42,46-55H,7-18H2,1-5H3
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View in JSmol
Synonyms
ValueSource
a-SolamarineGenerator
Α-solamarineGenerator
Chemical FormulaC45H73NO16
Average Mass884.0582 Da
Monoisotopic Mass883.49294 Da
IUPAC Name2-[(2-{[3,5-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-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(2-{[3,5-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-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry Number20318-30-3
SMILES
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)OC11CCC(C)CN1
InChI Identifier
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-37(55)38(33(51)29(18-48)58-41)60-42-39(35(53)32(50)28(17-47)59-42)61-40-36(54)34(52)31(49)21(3)56-40/h6,19-21,23-42,46-55H,7-18H2,1-5H3
InChI KeyRCTKRNCKOYYRIO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum dulcamaraLOTUS Database
Solanum mediansLOTUS Database
Solanum pinnatisectumLOTUS Database
Solanum tuberosumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassCycloartanols and derivatives  
Direct ParentCycloartanols and derivatives  
Alternative Parents
Substituents
  • Cycloartanol-skeleton
    • 

  • 9b,19-cyclo-lanostane-skeleton
    • 

  • Cycloartane-skeleton
    • 

  • Triterpenoid
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Monohydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • Steroid acid
    • 

  • 3-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Medium-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP0.93ALOGPS
logP0.34ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area258.71 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity217.64 m³·mol⁻¹ChemAxon
Polarizability97.82 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0034356  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012721  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14428446  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References