NP-MRD: Showing NP-Card for (+)-Eupteleasaponin VIII (NP0072890)

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Record Information

Version

2.0

Created at

2022-04-28 18:10:19 UTC

Updated at

2022-04-28 18:10:19 UTC

NP-MRD ID

NP0072890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Eupteleasaponin VIII

Description

Eupteleasaponin VIII belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Eupteleasaponin VIII is found in Euptelea polyandra and Euptelea polyandra SIEB.et ZUCC. (+)-Eupteleasaponin VIII was first documented in 2016 (PMID: 27271590). Based on a literature review very few articles have been published on Eupteleasaponin VIII.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220102D          

 45 50  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 31 83  1  6
 32 84  1  0
 32 85  1  0
 41 94  1  0
M  END


  Mrv1652304282220102D          

 45 50  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2125    3.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    4.3751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5416    4.8123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1868    4.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2156    3.6005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9440    3.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864    4.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    5.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697    4.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985    5.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 33  1  6  0  0  0
 29 34  1  1  0  0  0
 28 35  1  6  0  0  0
 35 36  1  0  0  0  0
 23 37  1  1  0  0  0
 22 38  1  6  0  0  0
 19 39  1  6  0  0  0
 11 40  1  6  0  0  0
  4 41  1  6  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  1 44  1  6  0  0  0
  1 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0072890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(O)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O10/c1-30(43)12-14-35(29(41)42)15-13-33(4)19(20(35)16-30)6-7-23-31(2)10-9-24(37)32(3,22(31)8-11-34(23,33)5)18-44-28-27(40)26(39)25(38)21(17-36)45-28/h6,20-28,36-40,43H,7-18H2,1-5H3,(H,41,42)/t20-,21+,22+,23+,24-,25+,26-,27+,28+,30+,31-,32+,33+,34+,35-/m0/s1

> <INCHI_KEY>
RURLMSMNDYHZBE-INNUVBSBSA-N

> <FORMULA>
C35H56O10

> <MOLECULAR_WEIGHT>
636.823

> <EXACT_MASS>
636.387348003

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.56116622995714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.8500185560000006

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.209311257487734

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6162538470181635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.942197345907429

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
165.09650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.904   5.905   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.263   6.628   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.317   8.167   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.011   8.983   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.349   8.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.402   6.721   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.762   5.998   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.655   9.076   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.065  10.522   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.677   8.890   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.731  10.429   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.397  -2.103   0.000  0.00  0.00           O+0
CONECT    1    2    6   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   41                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   40                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   39                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   18   24   37                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   28   36                                                       
CONECT   36   35                                                            
CONECT   37   23                                                            
CONECT   38   22                                                            
CONECT   39   19                                                            
CONECT   40   11                                                            
CONECT   41    4   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₁₀

Average Mass

636.8230 Da

Monoisotopic Mass

636.38735 Da

IUPAC Name

(2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(2R,4aR,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@]1(O)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C35H56O10/c1-30(43)12-14-35(29(41)42)15-13-33(4)19(20(35)16-30)6-7-23-31(2)10-9-24(37)32(3,22(31)8-11-34(23,33)5)18-44-28-27(40)26(39)25(38)21(17-36)45-28/h6,20-28,36-40,43H,7-18H2,1-5H3,(H,41,42)/t20-,21+,22+,23+,24-,25+,26-,27+,28+,30+,31-,32+,33+,34+,35-/m0/s1

InChI Key

RURLMSMNDYHZBE-INNUVBSBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Euptelea polyandra	LOTUS Database	35616633
Euptelea polyandra SIEB.et ZUCC	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid
Carboxylic acid derivative
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	2.64	ALOGPS
logP	1.85	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	165.1 m³·mol⁻¹	ChemAxon
Polarizability	70.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00032966

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

101720864

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ding W, Li Y, Li G, He H, Li Z, Li Y: New 30-Noroleanane Triterpenoid Saponins from Holboellia coriacea Diels. Molecules. 2016 Jun 4;21(6). pii: molecules21060734. doi: 10.3390/molecules21060734. [PubMed:27271590 ]

Showing NP-Card for (+)-Eupteleasaponin VIII (NP0072890)

MOL for NP0072890 ((+)-Eupteleasaponin VIII)

3D MOL for NP0072890 ((+)-Eupteleasaponin VIII)

3D SDF for NP0072890 ((+)-Eupteleasaponin VIII)

3D-SDF for NP0072890 ((+)-Eupteleasaponin VIII)

PDB for NP0072890 ((+)-Eupteleasaponin VIII)

3D PDB for NP0072890 ((+)-Eupteleasaponin VIII)

SMILES for NP0072890 ((+)-Eupteleasaponin VIII)

INCHI for NP0072890 ((+)-Eupteleasaponin VIII)

Structure for NP0072890 ((+)-Eupteleasaponin VIII)

3D Structure for NP0072890 ((+)-Eupteleasaponin VIII)