NP-MRD: Showing NP-Card for Tarasaponin VII (NP0137499)

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Record Information

Version

2.0

Created at

2022-05-30 16:54:16 UTC

Updated at

2022-05-30 16:54:16 UTC

NP-MRD ID

NP0137499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tarasaponin VII

Description

Caraganoside A, also known as elatoside F or tarasaponin VII, 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. Caraganoside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Caraganoside A has been detected, but not quantified in, green vegetables. Tarasaponin VII is found in Aralia chinensis, Aralia decaisneana, Aralia elata and Caragana sinica. This could make caraganoside a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241217102D          

 73 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

157165  0  0  0  0  0  0  0  0999 V2000
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M  END


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 18 19  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 54  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 53  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 56  1  0  0  0  0
 49 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 69  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 71  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 73  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3

> <INCHI_KEY>
MLIQJRVPWRKGIO-UHFFFAOYSA-N

> <FORMULA>
C52H84O21

> <MOLECULAR_WEIGHT>
1045.2108

> <EXACT_MASS>
1044.55050975

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
110.8945702508121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.27492828700000094

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197622425087381

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752246440169015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752731047

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
251.3706000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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       8.066   5.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.040   3.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.693   3.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.665   1.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.384   0.943   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.999   1.618   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.769   0.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.400   5.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.372   3.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.922   3.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.706   3.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.359   3.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.333   1.664   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.652   0.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.973   0.078   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.626  -0.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.279  -1.415   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.040  -0.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.014   0.917   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.014   2.459   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.755   7.350   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.747   6.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.777   7.386   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.333   1.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.680   0.966   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.706  -0.576   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.053  -1.323   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.372  -0.527   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.343   1.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.662   1.805   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.009   1.058   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.037  -0.481   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.719  -1.274   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.747  -2.813   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.091  -3.560   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.413  -2.767   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -10.757  -3.514   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.786  -5.053   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.133  -5.800   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.382  -1.228   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.703  -0.435   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.678   1.107   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -11.997   1.895   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.968   3.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -13.290   4.227   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -12.076  -2.721   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.048  -1.181   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.372  -0.386   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.341   1.148   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.662   1.944   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.333   1.854   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.492  -7.386   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.464  -5.846   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.119  -5.100   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.798  -5.893   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -14.719  -1.133   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.395  -2.531   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.387  -1.366   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.417  -2.564   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.986   0.779   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.012   2.318   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.359   3.062   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.678   2.272   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.025   3.019   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.344   2.226   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.691   2.972   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.719   4.512   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.305  -0.011   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      10.652   0.733   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.971  -0.060   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.318   0.686   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      14.637  -0.109   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      11.946  -1.602   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   61                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   58                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   58                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33   40                                                  
CONECT   33   28   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   54                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   53                                                  
CONECT   39   38                                                            
CONECT   40   32   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   41   46   48                                                  
CONECT   48   47   49   56                                                  
CONECT   49   43   48   50                                                  
CONECT   50   49                                                            
CONECT   51   31                                                            
CONECT   52   53                                                            
CONECT   53   38   52   54                                                  
CONECT   54   35   53   55                                                  
CONECT   55   54                                                            
CONECT   56   48                                                            
CONECT   57   58                                                            
CONECT   58   18   26   57   59                                             
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61    3   60   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   63   68   70                                                  
CONECT   70   69   71   73                                                  
CONECT   71   65   70   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  162    0
END

View in JSmol

Synonyms

Value	Source
Elatoside F	HMDB
Tarasaponin VII	HMDB
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator
Oleanolic acid 3-O-(xylopyranosyl(1-2))(glucopyranosyl(1-3))arabinopyranoside, 28-O-glucopyranosyl ester	MeSH

Chemical Formula

C₅₂H₈₄O₂₁

Average Mass

1045.2108 Da

Monoisotopic Mass

1044.55051 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3

InChI Key

MLIQJRVPWRKGIO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aralia chinensis	LOTUS Database	35616633
Aralia decaisneana	LOTUS Database	35616633
Aralia elata	LOTUS Database	35616633
Caragana sinica	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.16	ALOGPS
logP	0.27	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	251.37 m³·mol⁻¹	ChemAxon
Polarizability	110.89 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040849

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020674

KNApSAcK ID

C00032935

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73092974

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tarasaponin VII (NP0137499)

MOL for NP0137499 (Tarasaponin VII)

3D MOL for NP0137499 (Tarasaponin VII)

3D SDF for NP0137499 (Tarasaponin VII)

3D-SDF for NP0137499 (Tarasaponin VII)

PDB for NP0137499 (Tarasaponin VII)

3D PDB for NP0137499 (Tarasaponin VII)

SMILES for NP0137499 (Tarasaponin VII)

INCHI for NP0137499 (Tarasaponin VII)

Structure for NP0137499 (Tarasaponin VII)

3D Structure for NP0137499 (Tarasaponin VII)