Np mrd loader

Showing NP-Card for Soyasaponin V (NP0049437)

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Record Information
Version2.0
Created at2022-03-17 21:12:32 UTC
Updated at2022-03-17 21:12:32 UTC
NP-MRD IDNP0049437
Secondary Accession NumbersNone
Natural Product Identification
Common NameSoyasaponin V
DescriptionSoyasaponin V 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. Soyasaponin V is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Soyasaponin V has been detected, but not quantified in, several different foods, such as green beans, pulses, soy beans, and yellow wax beans. Soyasaponin V is found in Phaseolus vulgaris . This could make soyasaponin V a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049437 (Soyasaponin V)


  Mrv0541 05061311112D          

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M  END
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3D MOL for NP0049437 (Soyasaponin V)

Download
3D SDF for NP0049437 (Soyasaponin V)

  Mrv0541 05061311112D          

 67 74  0  0  0  0            999 V2000
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 64 42  1  0  0  0  0
 65 36  1  0  0  0  0
 65 42  1  0  0  0  0
 66 37  1  0  0  0  0
 66 40  1  0  0  0  0
 67 38  1  0  0  0  0
 67 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)

> <INCHI_KEY>
WFRQIKSNAYYUJZ-UHFFFAOYSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.1215

> <EXACT_MASS>
958.513730314

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
103.20480344811911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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>
1.53

> <JCHEM_LOGP>
-0.10067378833333307

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.048155710555578

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3178957724936944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486744309342773

> <JCHEM_POLAR_SURFACE_AREA>
315.2100000000001

> <JCHEM_REFRACTIVITY>
232.30480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049437 (Soyasaponin V)
Download
PDB for NP0049437 (Soyasaponin V)
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       9.742  -0.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.763  -0.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.086  -5.318   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.084  -5.318   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.740 -10.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.085  -7.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.802  -5.418   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.751  -3.778   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.418  -4.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.418  -9.168   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.583  -6.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.750  -6.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.751  -8.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.752  -6.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.419  -6.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.419  -2.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.086  -2.238   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.252 -18.408   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.919 -10.708   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.240 -10.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.085  -4.548   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.419  -3.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.918 -17.638   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.585 -11.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.084  -8.398   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.418  -6.088   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.086  -3.778   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.583  -8.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.584 -18.408   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.585 -13.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.251 -17.638   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.252 -13.788   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.918  -6.858   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.918  -8.398   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.251 -16.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.584  -6.088   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.918 -13.018   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.584  -9.168   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.584  -4.548   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.584 -15.328   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.918 -11.478   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.251  -8.398   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.752  -1.468   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.752  -4.548   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.084  -6.858   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.750  -9.168   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.085  -6.088   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.751  -6.858   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.252 -19.948   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -11.253 -11.478   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.287 -11.795   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.420  -4.548   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.584 -19.948   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.919 -13.788   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.917 -18.408   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.252 -15.328   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.252  -6.088   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -7.252  -9.168   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.917 -15.328   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -3.251  -3.778   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.918  -3.778   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.918 -16.098   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -7.252 -10.708   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.917  -9.168   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.251  -6.858   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.584 -13.788   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.584 -10.708   0.000  0.00  0.00           O+0
CONECT    1   43                                                            
CONECT    2   43                                                            
CONECT    3   44                                                            
CONECT    4   45                                                            
CONECT    5   46                                                            
CONECT    6   47                                                            
CONECT    7   48                                                            
CONECT    8    9   21                                                       
CONECT    9    8   26                                                       
CONECT   10   13   25                                                       
CONECT   11   12   28                                                       
CONECT   12   11   45                                                       
CONECT   13   10   48                                                       
CONECT   14   15   44                                                       
CONECT   15   14   47                                                       
CONECT   16   22   43                                                       
CONECT   17   27   43                                                       
CONECT   18   23   49                                                       
CONECT   19   24   50                                                       
CONECT   20   46   51                                                       
CONECT   21    8   22   47                                                  
CONECT   22   16   21   44                                                  
CONECT   23   18   29   62                                                  
CONECT   24   19   30   63                                                  
CONECT   25   10   45   46                                                  
CONECT   26    9   45   48                                                  
CONECT   27   17   44   52                                                  
CONECT   28   11   46   64                                                  
CONECT   29   23   31   53                                                  
CONECT   30   24   32   54                                                  
CONECT   31   29   35   55                                                  
CONECT   32   30   37   56                                                  
CONECT   33   34   36   57                                                  
CONECT   34   33   38   58                                                  
CONECT   35   31   40   59                                                  
CONECT   36   33   39   65                                                  
CONECT   37   32   41   66                                                  
CONECT   38   34   42   67                                                  
CONECT   39   36   60   61                                                  
CONECT   40   35   62   66                                                  
CONECT   41   37   63   67                                                  
CONECT   42   38   64   65                                                  
CONECT   43    1    2   16   17                                             
CONECT   44    3   14   22   27                                             
CONECT   45    4   12   25   26                                             
CONECT   46    5   20   25   28                                             
CONECT   47    6   15   21   48                                             
CONECT   48    7   13   26   47                                             
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   27                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   39                                                            
CONECT   61   39                                                            
CONECT   62   23   40                                                       
CONECT   63   24   41                                                       
CONECT   64   28   42                                                       
CONECT   65   36   42                                                       
CONECT   66   37   40                                                       
CONECT   67   38   41                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

Download
3D PDB for NP0049437 (Soyasaponin V)
Download
SMILES for NP0049437 (Soyasaponin V)
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1
Download
INCHI for NP0049437 (Soyasaponin V)
InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
Download
View in JSmol
Synonyms
ValueSource
Soyasaponin baHMDB
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-carboxylateGenerator
Chemical FormulaC48H78O19
Average Mass959.1215 Da
Monoisotopic Mass958.51373 Da
IUPAC Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-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-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number114590-20-4
SMILES
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1
InChI Identifier
InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
InChI KeyWFRQIKSNAYYUJZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycine maxFooDB
Phaseolus vulgarisPlant
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
    • 

  • Fatty acyl glycoside
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Hydroxy acid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organoheterocyclic compound
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • 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
logP1.53ALOGPS
logP-0.1ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area315.21 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity232.3 m³·mol⁻¹ChemAxon
Polarizability103.2 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0039517  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019128  
KNApSAcK IDC00019003  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15608234  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References