Np mrd loader

Showing NP-Card for Sanguisorbin E (NP0336047)

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Record Information
Version2.0
Created at2024-09-11 04:29:54 UTC
Updated at2024-09-11 04:29:54 UTC
NP-MRD IDNP0336047
Secondary Accession NumbersNone
Natural Product Identification
Common NameSanguisorbin E
DescriptionSanguisorbin E 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. Based on a literature review very few articles have been published on Sanguisorbin E.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336047 (Sanguisorbin E)


  Mrv2104 05262307022D          

 56 62  0  0  0  0            999 V2000
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
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 55 36  1  0  0  0  0
 56 37  1  0  0  0  0
 56 38  1  0  0  0  0
M  END
Download

3D MOL for NP0336047 (Sanguisorbin E)

Download
3D SDF for NP0336047 (Sanguisorbin E)

  Mrv2104 05262307022D          

 56 62  0  0  0  0            999 V2000
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0336047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(OC(C)=O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3

> <INCHI_KEY>
SWZMTTVYUGMJST-UHFFFAOYNA-N

> <FORMULA>
C43H68O13

> <MOLECULAR_WEIGHT>
793.004

> <EXACT_MASS>
792.46599225

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.19345539070727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.6143620229999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.470676883327814

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941627130779484

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981113049437324

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996

> <JCHEM_REFRACTIVITY>
201.7315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336047 (Sanguisorbin E)
Download
PDB for NP0336047 (Sanguisorbin E)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.461  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.469   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.925   3.959   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.378   4.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.461   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.929   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.631  -3.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.691   7.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.401  -1.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.151   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.631  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.151   4.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.619   6.105   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.091  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.691   4.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001   8.772   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.159   8.772   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      19.401  -4.565   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.941  -1.897   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.619   8.772   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.401   0.770   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.619   3.437   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.321  -1.897   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.159   6.105   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.461   6.105   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   39                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   10   24                                                       
CONECT   10    9   28                                                       
CONECT   11   16   21                                                       
CONECT   12   15   27                                                       
CONECT   13   14   29                                                       
CONECT   14   13   40                                                       
CONECT   15   12   42                                                       
CONECT   16   11   43                                                       
CONECT   17   18   41                                                       
CONECT   18   17   43                                                       
CONECT   19   26   44                                                       
CONECT   20   25   52                                                       
CONECT   21    1   11   22                                                  
CONECT   22    2   21   30                                                  
CONECT   23    3   45   53                                                  
CONECT   24    9   30   41                                                  
CONECT   25   20   31   46                                                  
CONECT   26   19   32   54                                                  
CONECT   27   12   39   40                                                  
CONECT   28   10   40   42                                                  
CONECT   29   13   39   55                                                  
CONECT   30   22   24   43                                                  
CONECT   31   25   33   47                                                  
CONECT   32   26   35   48                                                  
CONECT   33   31   36   49                                                  
CONECT   34   35   37   50                                                  
CONECT   35   32   34   53                                                  
CONECT   36   33   52   55                                                  
CONECT   37   34   54   56                                                  
CONECT   38   43   51   56                                                  
CONECT   39    4    5   27   29                                             
CONECT   40    6   14   27   28                                             
CONECT   41    7   17   24   42                                             
CONECT   42    8   15   28   41                                             
CONECT   43   16   18   30   38                                             
CONECT   44   19                                                            
CONECT   45   23                                                            
CONECT   46   25                                                            
CONECT   47   31                                                            
CONECT   48   32                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   38                                                            
CONECT   52   20   36                                                       
CONECT   53   23   35                                                       
CONECT   54   26   37                                                       
CONECT   55   29   36                                                       
CONECT   56   37   38                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

Download
3D PDB for NP0336047 (Sanguisorbin E)
Download
SMILES for NP0336047 (Sanguisorbin E)
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(OC(C)=O)C1O
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INCHI for NP0336047 (Sanguisorbin E)
InChI=1/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H68O13
Average Mass793.0040 Da
Monoisotopic Mass792.46599 Da
IUPAC Name4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CAS Registry NumberNot Available
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(OC(C)=O)C1O
InChI Identifier
InChI=1/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3
InChI KeySWZMTTVYUGMJST-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.61ChemAxon
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area201.67 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity201.73 m³·mol⁻¹ChemAxon
Polarizability87.19 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available