Np mrd loader

Showing NP-Card for Chinenoside VI (NP0047436)

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Record Information
Version2.0
Created at2022-03-17 20:40:10 UTC
Updated at2022-03-17 20:40:10 UTC
NP-MRD IDNP0047436
Secondary Accession NumbersNone
Natural Product Identification
Common NameChinenoside VI
DescriptionChinenoside VI 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. Chinenoside VI is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, chinenoside VI has been detected, but not quantified in, onion-family vegetables. Chinenoside VI is found in Allium chinense . This could make chinenoside VI a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047436 (Chinenoside VI)


  Mrv0541 05061306382D          

 63 71  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0047436 (Chinenoside VI)

Download
3D SDF for NP0047436 (Chinenoside VI)

  Mrv0541 05061306382D          

 63 71  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0047436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3

> <INCHI_KEY>
IYLGRZBRMFMEOH-UHFFFAOYSA-N

> <FORMULA>
C44H70O19

> <MOLECULAR_WEIGHT>
903.0152

> <EXACT_MASS>
902.451130058

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
96.32770500021277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.251448560999993

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202686315421367

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757671394867543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775347590166

> <JCHEM_POLAR_SURFACE_AREA>
293.21000000000004

> <JCHEM_REFRACTIVITY>
212.36370000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047436 (Chinenoside VI)
Download
PDB for NP0047436 (Chinenoside VI)
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      -1.049  -9.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.373 -10.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.416 -10.021   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.664 -10.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.491  -9.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.879 -10.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.954  -9.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.342 -10.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.336  -7.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.415  -6.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.091  -6.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.534  -7.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.088  -9.554   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.446  -9.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.789  -5.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.177  -5.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.470  -8.805   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.605  -9.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.182  -8.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.724  -7.448   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.570  -8.734   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.187  -7.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.799  -7.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.953  -5.982   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.480  -3.800   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.723  -7.161   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.014  -7.364   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.545  -8.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.640  -5.534   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.973  -8.681   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.634  -2.514   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.521  -6.922   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.793  -4.248   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.977  -5.481   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.256  -4.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.097  -2.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.565  -5.713   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.458  -5.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.406  -3.979   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.411  -7.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.482  -6.423   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.108  -8.645   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.495  -8.913   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.510  -8.306   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.608  -9.804   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.644  -4.606   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      28.018  -3.711   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      26.325  -1.137   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.041  -7.172   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      19.485  -2.871   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.953  -4.290   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.410  -3.051   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      23.251  -1.316   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.027  -5.803   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.914  -3.790   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      24.252  -5.266   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.868  -4.069   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.966  -9.746   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.720  -8.376   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.038  -6.173   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.025  -7.864   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.948  -6.911   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.201  -6.929   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    7   19                                                       
CONECT    6    8   21                                                       
CONECT    7    5   42                                                       
CONECT    8    6   43                                                       
CONECT    9   19   23                                                       
CONECT   10   20   24                                                       
CONECT   11   22   26                                                       
CONECT   12   27   44                                                       
CONECT   13   28   45                                                       
CONECT   14   17   58                                                       
CONECT   15   25   56                                                       
CONECT   16   29   57                                                       
CONECT   17    1   14   27                                                  
CONECT   18    2   30   44                                                  
CONECT   19    5    9   59                                                  
CONECT   20   10   21   22                                                  
CONECT   21    6   20   42                                                  
CONECT   22   11   20   43                                                  
CONECT   23    9   24   42                                                  
CONECT   24   10   23   46                                                  
CONECT   25   15   31   47                                                  
CONECT   26   11   30   63                                                  
CONECT   27   12   17   60                                                  
CONECT   28   13   32   61                                                  
CONECT   29   16   33   62                                                  
CONECT   30   18   26   43                                                  
CONECT   31   25   36   48                                                  
CONECT   32   28   34   49                                                  
CONECT   33   29   35   50                                                  
CONECT   34   32   38   51                                                  
CONECT   35   33   37   52                                                  
CONECT   36   31   39   53                                                  
CONECT   37   35   40   54                                                  
CONECT   38   34   41   55                                                  
CONECT   39   36   56   57                                                  
CONECT   40   37   59   62                                                  
CONECT   41   38   60   61                                                  
CONECT   42    3    7   21   23                                             
CONECT   43    4    8   22   30                                             
CONECT   44   12   18   58   63                                             
CONECT   45   13                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   36                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   15   39                                                       
CONECT   57   16   39                                                       
CONECT   58   14   44                                                       
CONECT   59   19   40                                                       
CONECT   60   27   41                                                       
CONECT   61   28   41                                                       
CONECT   62   29   40                                                       
CONECT   63   26   44                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

Download
3D PDB for NP0047436 (Chinenoside VI)
Download
SMILES for NP0047436 (Chinenoside VI)
CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1
Download
INCHI for NP0047436 (Chinenoside VI)
InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3
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View in JSmol
Synonyms
ValueSource
24-O-Glucopyranosyl-3,24-dihydroxy-5-spirost-3-O-arabinopyranosyl-1-6-glucopyranosideMeSH
(25S)-24-O-beta-D-Glucopyranosyl-3beta,24beta-dihydroxy-5alpha-spirost-3-O-alpha-arabinopyranosyl-1-6-beta-D-glucopyranosideMeSH
Chinenoside VIMeSH
Chemical FormulaC44H70O19
Average Mass903.0152 Da
Monoisotopic Mass902.45113 Da
IUPAC Name5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one
Traditional Name5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-19'-one
CAS Registry Number200483-13-2
SMILES
CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1
InChI Identifier
InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3
InChI KeyIYLGRZBRMFMEOH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium chinensePlant
Allium fistulosumFooDB
    • 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
    • 

  • Triterpenoid
    • 

  • Spirostane skeleton
    • 

  • Oxosteroid
    • 

  • 6-oxosteroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • 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
logP-1.2ALOGPS
logP-1.3ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area293.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity212.36 m³·mol⁻¹ChemAxon
Polarizability96.33 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0032692  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010649  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73795895  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References