Np mrd loader

Showing NP-Card for Pisumsaponin II (NP0049066)

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Record Information
Version2.0
Created at2022-03-17 21:06:36 UTC
Updated at2022-03-17 21:06:36 UTC
NP-MRD IDNP0049066
Secondary Accession NumbersNone
Natural Product Identification
Common NamePisumsaponin II
DescriptionPisumsaponin II 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. Pisumsaponin II is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Pisumsaponin II has been detected, but not quantified in, common pea and pulses. This could make pisumsaponin II a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049066 (Pisumsaponin II)


  Mrv0541 05061310222D          

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M  END
Download

3D MOL for NP0049066 (Pisumsaponin II)

Download
3D SDF for NP0049066 (Pisumsaponin II)

  Mrv0541 05061310222D          

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M  END
> <DATABASE_ID>
NP0049066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)C=O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,20-21,23-38,40-42,49,51-58H,10-19H2,1-8H3,(H,59,60)

> <INCHI_KEY>
FZHTWPLZNXRSGR-UHFFFAOYSA-N

> <FORMULA>
C48H76O18

> <MOLECULAR_WEIGHT>
941.1062

> <EXACT_MASS>
940.503165628

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
101.41098940736318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(4-formyl-9-hydroxy-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]-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.2600836816666687

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.048865722151339

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.265460327133832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674430892787

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
229.77820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(4-formyl-9-hydroxy-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]-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049066 (Pisumsaponin II)
Download
PDB for NP0049066 (Pisumsaponin II)
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      -7.171 -18.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.823  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.843  -0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.166  -5.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.164  -5.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.820 -10.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.165  -7.714   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.836  -5.501   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.832  -3.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.498  -4.634   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.498  -9.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.503  -6.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.831  -6.174   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.832  -8.484   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.833  -6.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.499  -6.944   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.499  -2.324   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.166  -2.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.839 -10.794   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.159 -10.434   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.838 -17.724   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.165  -4.634   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.499  -3.864   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.505 -11.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.164  -8.484   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.498  -6.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.166  -3.864   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.503  -8.484   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.504 -18.494   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.505 -13.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.170 -17.724   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.171 -13.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.838  -6.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.838  -8.484   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.170 -16.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.504  -6.174   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.838 -13.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.504  -9.254   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.504  -4.634   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.504 -15.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.838 -11.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.170  -8.484   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.833  -1.554   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.833  -4.634   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.164  -6.944   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.831  -9.254   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.165  -6.174   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.832  -6.944   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.839  -9.254   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.368 -11.881   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      11.500  -4.634   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -4.504 -20.034   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.839 -13.874   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.837 -18.494   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.171 -15.414   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.171  -6.174   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.171  -9.254   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.837 -15.414   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -3.170  -3.864   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.838  -3.864   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.838 -16.184   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.171 -10.794   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.837  -9.254   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -3.170  -6.944   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.504 -13.874   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.504 -10.794   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8   48                                                            
CONECT    9   10   22                                                       
CONECT   10    9   26                                                       
CONECT   11   14   25                                                       
CONECT   12   13   28                                                       
CONECT   13   12   45                                                       
CONECT   14   11   48                                                       
CONECT   15   16   44                                                       
CONECT   16   15   47                                                       
CONECT   17   23   43                                                       
CONECT   18   27   43                                                       
CONECT   19   24   49                                                       
CONECT   20   46   50                                                       
CONECT   21    1   29   61                                                  
CONECT   22    9   23   47                                                  
CONECT   23   17   22   44                                                  
CONECT   24   19   30   62                                                  
CONECT   25   11   45   46                                                  
CONECT   26   10   45   48                                                  
CONECT   27   18   44   51                                                  
CONECT   28   12   46   63                                                  
CONECT   29   21   31   52                                                  
CONECT   30   24   32   53                                                  
CONECT   31   29   35   54                                                  
CONECT   32   30   37   55                                                  
CONECT   33   34   36   56                                                  
CONECT   34   33   38   57                                                  
CONECT   35   31   40   58                                                  
CONECT   36   33   39   64                                                  
CONECT   37   32   41   65                                                  
CONECT   38   34   42   66                                                  
CONECT   39   36   59   60                                                  
CONECT   40   35   61   65                                                  
CONECT   41   37   62   66                                                  
CONECT   42   38   63   64                                                  
CONECT   43    2    3   17   18                                             
CONECT   44    4   15   23   27                                             
CONECT   45    5   13   25   26                                             
CONECT   46    6   20   25   28                                             
CONECT   47    7   16   22   48                                             
CONECT   48    8   14   26   47                                             
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   27                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   39                                                            
CONECT   60   39                                                            
CONECT   61   21   40                                                       
CONECT   62   24   41                                                       
CONECT   63   28   42                                                       
CONECT   64   36   42                                                       
CONECT   65   37   40                                                       
CONECT   66   38   41                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

Download
3D PDB for NP0049066 (Pisumsaponin II)
Download
SMILES for NP0049066 (Pisumsaponin II)
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)C=O)C(O)=O)C(O)C(O)C1O
Download
INCHI for NP0049066 (Pisumsaponin II)
InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,20-21,23-38,40-42,49,51-58H,10-19H2,1-8H3,(H,59,60)
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View in JSmol
Synonyms
ValueSource
(-)-Pisumsaponin IIHMDB
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(4-formyl-9-hydroxy-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]-3,4-dihydroxyoxane-2-carboxylateGenerator
Chemical FormulaC48H76O18
Average Mass941.1062 Da
Monoisotopic Mass940.50317 Da
IUPAC Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(4-formyl-9-hydroxy-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]-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(4-formyl-9-hydroxy-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]-3,4-dihydroxyoxane-2-carboxylic acid
CAS Registry Number333334-37-5
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)C=O)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,20-21,23-38,40-42,49,51-58H,10-19H2,1-8H3,(H,59,60)
InChI KeyFZHTWPLZNXRSGR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pisum sativumFooDB
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
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Hydroxy acid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Carboxylic acid
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aldehyde
    • 

  • Organooxygen 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
logP2.37ALOGPS
logP1.26ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.27ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area291.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity229.78 m³·mol⁻¹ChemAxon
Polarizability101.41 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038317  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017650  
KNApSAcK IDC00033311  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85229712  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References