Np mrd loader

Showing NP-Card for Prunus inhibitor a (NP0048878)

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Record Information
Version2.0
Created at2022-03-17 21:03:37 UTC
Updated at2022-03-17 21:03:37 UTC
NP-MRD IDNP0048878
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrunus inhibitor a
DescriptionBetavulgaroside VI 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. Betavulgaroside VI is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Betavulgaroside VI has been detected, but not quantified in, root vegetables. Prunus inhibitor a is found in Cassipourea gummiflua, Cassipourea malosana, Ephedra sp., From Prunus spp., Geranium niveum, Prunus armeniaca , Prunus prostrata, Prunus spinosa and Prunus spp. . This could make betavulgaroside VI a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048878 (Prunus inhibitor a)


  Mrv0541 02241209282D          

 40 46  0  0  0  0            999 V2000
   -1.2609   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -3.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    3.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -3.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
Download

3D MOL for NP0048878 (Prunus inhibitor a)

Download
3D SDF for NP0048878 (Prunus inhibitor a)

  Mrv0541 02241209282D          

 40 46  0  0  0  0            999 V2000
   -1.2609   -0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870    0.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    2.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -3.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    3.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0434    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571   -3.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -3.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2

> <INCHI_KEY>
LQRHGTVFFPMWCG-UHFFFAOYSA-N

> <FORMULA>
C30H24O10

> <MOLECULAR_WEIGHT>
544.5056

> <EXACT_MASS>
544.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
54.71828315352301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
4.19766274

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.257798545162297

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.822574859192049

> <JCHEM_PKA_STRONGEST_BASIC>
-3.287788032460389

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
140.23450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048878 (Prunus inhibitor a)
Download
PDB for NP0048878 (Prunus inhibitor a)
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  O   UNK     0      -2.354  -0.406   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.029   1.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.004   2.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516   3.491   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.653   4.627   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.217   4.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.081   2.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.406   1.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.568   0.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.541   1.380   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.354   0.406   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.113  -4.464   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.977  -3.327   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.301  -1.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.327  -0.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.704  -1.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.378  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.516  -3.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.191  -5.113   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.730  -5.600   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.406  -7.062   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.814   5.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.438   5.763   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.088   4.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.113   3.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.652   3.329   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.003   4.790   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.250   7.062   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.814   0.893   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.840   2.191   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.541   3.003   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.081  -3.003   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.406  -4.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.704  -4.951   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.004  -3.977   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.465  -4.301   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.191  -6.413   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.653  -6.900   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.790  -5.762   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.250  -6.088   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16    9   15   17                                                  
CONECT   17   16   18   32                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   22   26                                                       
CONECT   28   23                                                            
CONECT   29   15   30                                                       
CONECT   30   10   26   29   31                                             
CONECT   31    7   30                                                       
CONECT   32   17   33                                                       
CONECT   33   20   32   34                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   39                                                       
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   36   38   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

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3D PDB for NP0048878 (Prunus inhibitor a)
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SMILES for NP0048878 (Prunus inhibitor a)
OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O
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INCHI for NP0048878 (Prunus inhibitor a)
InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H24O10
Average Mass544.5056 Da
Monoisotopic Mass544.13695 Da
IUPAC Name5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
Traditional Name5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
CAS Registry Number83944-96-1
SMILES
OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O
InChI Identifier
InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2
InChI KeyLQRHGTVFFPMWCG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cassipourea gummifluaLOTUS Database
Cassipourea malosanaLOTUS Database
Ephedra sp.Plant
From Prunus spp.-
Geranium niveumPlant
Prunus armeniacaPlant
Prunus persicaFooDB
Prunus prostrataLOTUS Database
Prunus spinosaPlant
Prunus spp.Plant
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Steroid
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Carboxylic acid
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP2.88ALOGPS
logP4.2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.82ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity140.23 m³·mol⁻¹ChemAxon
Polarizability54.72 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033426  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011464  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73109691  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References