Np mrd loader

Showing NP-Card for Soybean saponin BG (NP0046724)

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Record Information
Version2.0
Created at2022-03-17 20:11:51 UTC
Updated at2022-03-17 20:11:51 UTC
NP-MRD IDNP0046724
Secondary Accession NumbersNone
Natural Product Identification
Common NameSoybean saponin BG
DescriptionSoybean saponin BG belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Soybean saponin BG is found in Gueldenstaedtia verna, Impatiens siculifer and Melilotus officinalis. Soybean saponin BG is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046724 (Soybean saponin BG)


  Mrv0541 02241223412D          

 64 71  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0046724 (Soybean saponin BG)

Download
3D SDF for NP0046724 (Soybean saponin BG)

  Mrv0541 02241223412D          

 64 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0046724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-26,28-37,39-41,48-49,51-56H,10-20H2,1-8H3,(H,57,58)

> <INCHI_KEY>
ZNWGBWWXJAYIOM-UHFFFAOYSA-N

> <FORMULA>
C47H74O17

> <MOLECULAR_WEIGHT>
911.0803

> <EXACT_MASS>
910.492600942

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
95.84797729950589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.140098826

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.05800285389697

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3639410301541948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395296

> <JCHEM_POLAR_SURFACE_AREA>
271.5899999999999

> <JCHEM_REFRACTIVITY>
223.97630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046724 (Soybean saponin BG)
Download
PDB for NP0046724 (Soybean saponin BG)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       9.336   7.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   6.338   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.669   5.568   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.669   7.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.669   6.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   5.568   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.000   6.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.668   5.568   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668   4.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.000   3.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   4.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   5.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.028   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.669   3.258   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   2.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.000   1.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.668   0.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.333   1.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.333   3.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.333   4.798   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.989  -0.230   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.001   0.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.990  -0.230   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.507   0.037   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.992   9.829   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   8.648   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.013   9.829   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.001   4.028   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.333   3.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.333   1.718   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.668   0.951   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.000   1.721   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.000   3.261   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335   4.031   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.670   3.261   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.670   1.721   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335   0.951   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   5.571   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.000   6.341   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.670   6.341   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002   4.031   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   0.951   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.335  -0.589   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.670  -1.359   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002  -0.589   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.337  -1.359   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.337  -2.899   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002  -3.669   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.670  -2.899   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.669  -3.669   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.002  -5.209   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335  -3.669   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.335  -5.209   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.670  -5.979   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.670  -7.519   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.335  -8.289   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.000  -7.519   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.000  -5.979   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.002  -8.289   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.335  -9.829   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.668  -8.289   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.668  -5.209   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       5.088   2.170   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2                                                            
CONECT    4    5   27                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   15   17   64                                             
CONECT   11   12                                                            
CONECT   12    2    5   11   13                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    6   10   14   16                                             
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20    9   19   21   29                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   19   22   24   31                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1    4   26   28                                             
CONECT   28   27                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31                                                       
CONECT   31   23   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   43                                                  
CONECT   38   33   37   44                                                  
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50   52                                                  
CONECT   50   45   49   53                                                  
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   50   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   62                                                  
CONECT   59   54   58   63                                                  
CONECT   60   56                                                            
CONECT   61   57                                                            
CONECT   62   58                                                            
CONECT   63   59                                                            
CONECT   64   10                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

Download
3D PDB for NP0046724 (Soybean saponin BG)
Download
SMILES for NP0046724 (Soybean saponin BG)
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
Download
INCHI for NP0046724 (Soybean saponin BG)
InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-26,28-37,39-41,48-49,51-56H,10-20H2,1-8H3,(H,57,58)
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View in JSmol
SynonymsNot Available
Chemical FormulaC47H74O17
Average Mass911.0803 Da
Monoisotopic Mass910.49260 Da
IUPAC Name5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-26,28-37,39-41,48-49,51-56H,10-20H2,1-8H3,(H,57,58)
InChI KeyZNWGBWWXJAYIOM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycine maxFooDB
Gueldenstaedtia vernaLOTUS Database
Impatiens siculiferLOTUS Database
Melilotus officinalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Oligosaccharide
    • 

  • Steroid
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.6ALOGPS
logP2.14ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area271.59 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity223.98 m³·mol⁻¹ChemAxon
Polarizability95.85 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB005654  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78178264  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available