NP-MRD: Showing NP-Card for Theasaponin E2 (NP0136997)

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Record Information

Version

1.0

Created at

2022-05-30 16:38:30 UTC

Updated at

2022-05-30 16:38:30 UTC

NP-MRD ID

NP0136997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theasaponin E2

Description

Theasaponin E2 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. Theasaponin E2 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Theasaponin E2 has been detected, but not quantified in, tea. It was first documented in 2000 (PMID: 11413487). This could make theasaponin E2 a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208012D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 02241208012D          

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M  END
> <DATABASE_ID>
NP0136997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,22,27-47,50-53,60,63-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-

> <INCHI_KEY>
RPFAABJEBARVGF-VROXFSQNSA-N

> <FORMULA>
C59H90O27

> <MOLECULAR_WEIGHT>
1231.3297

> <EXACT_MASS>
1230.566947674

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
126.97588602904196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-1.0735077723333313

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911942612220512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791

> <JCHEM_POLAR_SURFACE_AREA>
423.57000000000005

> <JCHEM_REFRACTIVITY>
289.28919999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

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

> <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       5.051  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.051  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.719  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.384  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.384  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.384   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.719   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.719   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.051   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.386   1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.718   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.718   4.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.040  -3.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.050  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.061  -3.876   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.363  -3.527   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.050   0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.282  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.282  -1.925   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.617  -2.695   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.386  -1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.386   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.718  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.053   0.385   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.387  -0.385   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.062   6.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.053   5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.044   6.183   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.720   5.005   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.387   4.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.387   2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.053   1.925   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.788   0.924   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.904  -0.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.720   1.925   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.720   6.545   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.054   7.315   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.387   7.315   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.389   6.545   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.389   5.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.054   8.855   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.619  -0.026   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.619   1.514   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.954  -0.796   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.949  -1.925   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.949  -0.385   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.284   0.385   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.618  -0.385   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.618  -1.925   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.284  -2.695   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.284  -4.235   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.951  -2.695   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.951   0.385   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.284   1.925   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.949   2.695   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -5.618   2.695   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.949  -5.005   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.949  -6.545   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.617  -7.315   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.282  -6.545   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.282  -5.005   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.617  -4.235   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -8.286  -1.925   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.286  -0.385   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -9.620   0.385   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -10.952  -0.385   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -10.952  -1.925   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -9.620  -2.695   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -9.620  -4.235   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -12.287  -2.695   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -12.287   0.385   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -10.952  -5.005   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -12.287  -4.235   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -13.619  -5.005   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -13.619  -6.545   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -12.287  -7.315   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -10.952  -6.545   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -9.620  -7.315   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -12.287  -8.855   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -14.954  -7.315   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       1.050  -4.235   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -4.284  -7.315   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -1.617  -8.855   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       1.050  -7.315   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       2.384  -5.005   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       5.821  -1.720   0.000  0.00  0.00           C+0
CONECT    1    2    7   22   86                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7   17                                             
CONECT    6    5                                                            
CONECT    7    1    5    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   27                                                       
CONECT   13   14                                                            
CONECT   14    4   13   15   19                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19   45                                                       
CONECT   21   22                                                            
CONECT   22    1   10   21   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   12   26   28   30                                             
CONECT   28   27                                                            
CONECT   29   30   36                                                       
CONECT   30   27   29   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   11   24   31   33                                             
CONECT   33   32   34                                                       
CONECT   34   33   42                                                       
CONECT   35   31                                                            
CONECT   36   29   37   38                                                  
CONECT   37   36   39   41                                                  
CONECT   38   36                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   37                                                            
CONECT   42   34   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   20   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   45   49   51                                                  
CONECT   51   50   57                                                       
CONECT   52   49   63                                                       
CONECT   53   48                                                            
CONECT   54   47   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   51   58   62                                                  
CONECT   58   57   59   82                                                  
CONECT   59   58   60   83                                                  
CONECT   60   59   61   84                                                  
CONECT   61   60   62   81                                                  
CONECT   62   57   61                                                       
CONECT   63   52   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   63   67   69                                                  
CONECT   69   68   72                                                       
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   69   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   79                                                  
CONECT   77   72   76   78                                                  
CONECT   78   77                                                            
CONECT   79   76                                                            
CONECT   80   75                                                            
CONECT   81   61   85                                                       
CONECT   82   58                                                            
CONECT   83   59                                                            
CONECT   84   60                                                            
CONECT   85   81                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

View in JSmol

Synonyms

Value	Source
(+)-Theasaponin e2	HMDB
6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	Generator
21-O-Angeloyl-28-O-acetyltheasapogenol e 3-O-(beta-D-galactopyranosyl(1-->2)) beta-D-xylopyranosyl (1-->2)-alpha-L-arabinopyranosyl (1-->3)-beta-D-glucopyranosiduronic acid	MeSH
Theasaponin e(2)	MeSH
Theasaponin e2	MeSH

Chemical Formula

C₅₉H₉₀O₂₇

Average Mass

1231.3297 Da

Monoisotopic Mass

1230.56695 Da

IUPAC Name

6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C

InChI Identifier

InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,22,27-47,50-53,60,63-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-

InChI Key

RPFAABJEBARVGF-VROXFSQNSA-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

Not Available

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
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Enoate ester
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
Primary alcohol
Aldehyde
Organic oxygen compound
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	0.84	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	423.57 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	289.29 m³·mol⁻¹	ChemAxon
Polarizability	126.98 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

HMDB0033411

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011445

KNApSAcK ID

C00032329

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

131751420

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]

Showing NP-Card for Theasaponin E2 (NP0136997)

MOL for NP0136997 (Theasaponin E2)

3D MOL for NP0136997 (Theasaponin E2)

3D SDF for NP0136997 (Theasaponin E2)

3D-SDF for NP0136997 (Theasaponin E2)

PDB for NP0136997 (Theasaponin E2)

3D PDB for NP0136997 (Theasaponin E2)

SMILES for NP0136997 (Theasaponin E2)

INCHI for NP0136997 (Theasaponin E2)

Structure for NP0136997 (Theasaponin E2)

3D Structure for NP0136997 (Theasaponin E2)