Np mrd loader

Showing NP-Card for Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester (NP0335512)

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Record Information
Version2.0
Created at2024-09-11 01:57:00 UTC
Updated at2024-09-11 01:57:00 UTC
NP-MRD IDNP0335512
Secondary Accession NumbersNone
Natural Product Identification
Common NameMedicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester
DescriptionMedicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester 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 Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335512 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)


  Mrv2104 05262304292D          

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M  END
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3D MOL for NP0335512 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)

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3D SDF for NP0335512 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)

  Mrv2104 05262304292D          

 76 84  0  0  0  0            999 V2000
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    0.4743    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0993    1.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    3.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 20  1  1  0  0  0  0
 21  8  2  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 33 28  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 20  1  0  0  0  0
 36 32  1  0  0  0  0
 37 31  1  0  0  0  0
 38 29  1  0  0  0  0
 39 23  1  0  0  0  0
 40 37  1  0  0  0  0
 41 33  1  0  0  0  0
 42 35  1  0  0  0  0
 43 34  1  0  0  0  0
 44 38  1  0  0  0  0
 47  2  1  0  0  0  0
 47  3  1  0  0  0  0
 47 12  1  0  0  0  0
 47 16  1  0  0  0  0
 48  4  1  0  0  0  0
 48 17  1  0  0  0  0
 48 26  1  0  0  0  0
 48 27  1  0  0  0  0
 49  5  1  0  0  0  0
 49 13  1  0  0  0  0
 49 21  1  0  0  0  0
 50  6  1  0  0  0  0
 50 11  1  0  0  0  0
 50 26  1  0  0  0  0
 50 49  1  0  0  0  0
 51  7  1  0  0  0  0
 51 27  1  0  0  0  0
 51 39  1  0  0  0  0
 51 45  1  0  0  0  0
 52 14  1  0  0  0  0
 52 15  1  0  0  0  0
 52 22  1  0  0  0  0
 52 46  1  0  0  0  0
 53 23  1  0  0  0  0
 54 24  1  0  0  0  0
 55 25  1  0  0  0  0
 56 28  1  0  0  0  0
 57 29  1  0  0  0  0
 58 30  1  0  0  0  0
 59 31  1  0  0  0  0
 60 32  1  0  0  0  0
 61 33  1  0  0  0  0
 62 34  1  0  0  0  0
 63 35  1  0  0  0  0
 64 40  2  0  0  0  0
 65 40  1  0  0  0  0
 66 45  2  0  0  0  0
 67 45  1  0  0  0  0
 68 46  2  0  0  0  0
 69 18  1  0  0  0  0
 69 41  1  0  0  0  0
 70 19  1  0  0  0  0
 70 44  1  0  0  0  0
 71 20  1  0  0  0  0
 71 42  1  0  0  0  0
 72 36  1  0  0  0  0
 72 41  1  0  0  0  0
 73 37  1  0  0  0  0
 73 43  1  0  0  0  0
 74 38  1  0  0  0  0
 74 42  1  0  0  0  0
 75 39  1  0  0  0  0
 75 43  1  0  0  0  0
 76 44  1  0  0  0  0
 76 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)

> <INCHI_KEY>
RPWKGRUCXRZSSG-UHFFFAOYNA-N

> <FORMULA>
C52H80O24

> <MOLECULAR_WEIGHT>
1089.188

> <EXACT_MASS>
1088.503953456

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
109.78157958161417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.24109821633333087

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224303355839638

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2539989466176187

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865009324158238

> <JCHEM_POLAR_SURFACE_AREA>
388.04000000000013

> <JCHEM_REFRACTIVITY>
252.7730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335512 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)
Download
PDB for NP0335512 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)
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       6.220   8.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.459  11.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.439  11.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.118   6.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.117   4.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.485   6.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.462   1.322   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.450   7.892   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.784   7.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.784   2.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.450   3.272   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.116   9.432   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.783   4.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.116   7.892   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.449   5.582   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.783   9.432   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.451   5.582   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.888   8.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.885   4.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.886   9.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.117   7.122   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.783   7.892   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.785   4.812   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.221   9.431   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.219   4.811   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.784   5.582   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.118   3.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.221  10.972   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.219   6.352   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -19.120   3.271   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.120   4.812   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.553  11.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.887  11.742   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.786   2.502   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.219  10.972   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.886  10.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.786   5.582   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.885   7.122   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.785   3.272   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.786   7.122   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.554  10.972   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.219   9.432   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.452   3.272   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.448   6.352   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.441   1.322   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.116   6.352   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.449  10.202   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.118   4.812   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.117   5.582   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.450   4.812   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.451   2.502   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.449   7.122   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -15.119   5.581   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.555   8.662   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.553   4.042   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      11.555  11.742   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.553   7.122   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -20.453   2.501   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -20.453   5.582   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.553  13.282   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.887  13.282   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -17.786   0.962   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.885  11.742   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -16.452   7.892   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -19.120   7.892   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -14.958   1.589   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -12.915  -0.125   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -3.116   4.812   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       7.554   9.432   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -0.448   4.812   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.553   8.662   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       6.220  11.742   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -16.452   4.811   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.885   8.662   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -15.119   2.502   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.782   7.122   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   47                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8    9   21                                                       
CONECT    9    8   26                                                       
CONECT   10   11   27                                                       
CONECT   11   10   50                                                       
CONECT   12   14   47                                                       
CONECT   13   15   49                                                       
CONECT   14   12   52                                                       
CONECT   15   13   52                                                       
CONECT   16   22   47                                                       
CONECT   17   23   48                                                       
CONECT   18   24   69                                                       
CONECT   19   25   70                                                       
CONECT   20    1   36   71                                                  
CONECT   21    8   22   49                                                  
CONECT   22   16   21   52                                                  
CONECT   23   17   39   53                                                  
CONECT   24   18   28   54                                                  
CONECT   25   19   29   55                                                  
CONECT   26    9   48   50                                                  
CONECT   27   10   48   51                                                  
CONECT   28   24   33   56                                                  
CONECT   29   25   38   57                                                  
CONECT   30   31   34   58                                                  
CONECT   31   30   37   59                                                  
CONECT   32   35   36   60                                                  
CONECT   33   28   41   61                                                  
CONECT   34   30   43   62                                                  
CONECT   35   32   42   63                                                  
CONECT   36   20   32   72                                                  
CONECT   37   31   40   73                                                  
CONECT   38   29   44   74                                                  
CONECT   39   23   51   75                                                  
CONECT   40   37   64   65                                                  
CONECT   41   33   69   72                                                  
CONECT   42   35   71   74                                                  
CONECT   43   34   73   75                                                  
CONECT   44   38   70   76                                                  
CONECT   45   51   66   67                                                  
CONECT   46   52   68   76                                                  
CONECT   47    2    3   12   16                                             
CONECT   48    4   17   26   27                                             
CONECT   49    5   13   21   50                                             
CONECT   50    6   11   26   49                                             
CONECT   51    7   27   39   45                                             
CONECT   52   14   15   22   46                                             
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   40                                                            
CONECT   65   40                                                            
CONECT   66   45                                                            
CONECT   67   45                                                            
CONECT   68   46                                                            
CONECT   69   18   41                                                       
CONECT   70   19   44                                                       
CONECT   71   20   42                                                       
CONECT   72   36   41                                                       
CONECT   73   37   43                                                       
CONECT   74   38   42                                                       
CONECT   75   39   43                                                       
CONECT   76   44   46                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END

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3D PDB for NP0335512 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)
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SMILES for NP0335512 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O
Download
INCHI for NP0335512 (Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)
InChI=1/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)
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View in JSmol
Synonyms
ValueSource
Medicagenate 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] esterGenerator
Chemical FormulaC52H80O24
Average Mass1089.1880 Da
Monoisotopic Mass1088.50395 Da
IUPAC Name6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)
InChI KeyRPWKGRUCXRZSSG-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
    • 

  • Oligosaccharide
    • 

  • 12-hydroxysteroid
    • 

  • 15-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Steroid
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Beta-hydroxy acid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Hydroxy acid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Acetal
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen 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
logP-0.24ChemAxon
pKa (Strongest Acidic)3.25ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area388.04 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity252.77 m³·mol⁻¹ChemAxon
Polarizability109.78 ųChemAxon
Number of Rings9ChemAxon
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