Np mrd loader

Showing NP-Card for Floratheasaponin E (NP0336486)

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Record Information
Version2.0
Created at2024-09-11 06:28:38 UTC
Updated at2024-09-11 06:28:39 UTC
NP-MRD IDNP0336486
Secondary Accession NumbersNone
Natural Product Identification
Common NameFloratheasaponin E
DescriptionFloratheasaponin 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 Floratheasaponin E.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336486 (Floratheasaponin E)


  Mrv2104 05262309002D          

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M  END
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3D MOL for NP0336486 (Floratheasaponin E)

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3D SDF for NP0336486 (Floratheasaponin E)

  Mrv2104 05262309002D          

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    6.2606    4.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.6731    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1548    3.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9517    2.8889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9413    3.8993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 71 90  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0336486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13-,26-14-/t27-,29-,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55-,56-,57+,60-,61+,62-,63-/s2

> <INCHI_KEY>
DEKODVOGMCTSPQ-HUNSCNEXNA-N

> <FORMULA>
C63H98O27

> <MOLECULAR_WEIGHT>
1287.45

> <EXACT_MASS>
1286.629547896

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
135.56206146464768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
1.1628065830000027

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.910844850544594

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643312192357

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702982264

> <JCHEM_POLAR_SURFACE_AREA>
426.73000000000013

> <JCHEM_REFRACTIVITY>
308.802

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336486 (Floratheasaponin E)
Download
PDB for NP0336486 (Floratheasaponin 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      -9.295  -2.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.629  -3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.629  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.295  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.961  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.961  -3.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.628  -2.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.628  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.294  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.294  -3.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.294   0.055   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.628  -0.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.960  -2.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.960  -0.715   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.627   0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.627  -3.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.293  -2.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.293  -0.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.293   2.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.627   1.595   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.041   0.055   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.041   1.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.962  -2.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.629  -1.485   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.962  -5.335   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -13.296  -4.565   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -15.963  -3.025   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.963  -4.565   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.630  -5.335   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -13.296  -3.025   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -14.630  -6.875   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.295  -8.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.629  -9.185   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.629 -10.725   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.295 -11.495   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.961  -9.185   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -11.962  -8.415   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.295  -6.875   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.563  -6.052   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.851  -7.425   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.294  -1.485   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.960  -5.335   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.628  -6.875   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.960  -3.795   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.627  -1.485   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.374  -0.715   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.439  -1.432   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.042   2.365   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.708   1.595   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.708   0.055   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.042  -0.715   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.375   0.055   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.375   1.595   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.042  -2.255   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.375  -3.025   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.708  -3.025   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.709  -0.715   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.374   2.365   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.376   2.365   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.043   1.595   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.043   0.055   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.376  -0.715   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.710   0.055   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.710   1.595   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.044  -0.715   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.044   2.365   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.709   2.365   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.686   5.239   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.146   5.239   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       9.376   6.573   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.146   7.906   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.686   7.906   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.456   6.573   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.456   9.240   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      13.996   6.573   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.456   3.905   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       9.376   3.905   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       2.156   5.791   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       3.643   5.393   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       4.732   6.482   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       4.333   7.969   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       2.846   8.368   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       1.757   7.279   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       2.447   9.855   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       0.270   7.677   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       1.067   4.702   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0       4.042   3.905   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       5.422   9.058   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       5.024  10.546   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       9.376   9.240   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23   24                                             
CONECT    3    2    4   25                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6    8   39                                             
CONECT    6    1    7    5                                                  
CONECT    7    6   10   12                                                  
CONECT    8    5    9   43                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   13    7   41                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   44                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20   45                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15                                                  
CONECT   19   20   22                                                       
CONECT   20   15   19                                                       
CONECT   21   18   22   46   47                                             
CONECT   22   19   21   58                                                  
CONECT   23    2                                                            
CONECT   24    2                                                            
CONECT   25    3   26                                                       
CONECT   26   25   29   30                                                  
CONECT   27   28                                                            
CONECT   28   27   29                                                       
CONECT   29   26   28   31                                                  
CONECT   30   26                                                            
CONECT   31   29                                                            
CONECT   32   33   36   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   32                                                            
CONECT   37   33                                                            
CONECT   38    4   32                                                       
CONECT   39    5   40                                                       
CONECT   40   39                                                            
CONECT   41   10                                                            
CONECT   42    9                                                            
CONECT   43    8                                                            
CONECT   44   13                                                            
CONECT   45   15                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   49   53   87                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53   57                                                  
CONECT   53   48   52   67                                                  
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52                                                            
CONECT   58   22   49                                                       
CONECT   59   60   64   77                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   59   63   66                                                  
CONECT   65   63                                                            
CONECT   66   64                                                            
CONECT   67   53   60                                                       
CONECT   68   69   73   76                                                  
CONECT   69   68   70   77                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   90                                                  
CONECT   72   71   73   74                                                  
CONECT   73   68   72   75                                                  
CONECT   74   72                                                            
CONECT   75   73                                                            
CONECT   76   68                                                            
CONECT   77   59   69                                                       
CONECT   78   79   83   86                                                  
CONECT   79   78   80   87                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   88                                                  
CONECT   82   81   83   84                                                  
CONECT   83   78   82   85                                                  
CONECT   84   82                                                            
CONECT   85   83                                                            
CONECT   86   78                                                            
CONECT   87   48   79                                                       
CONECT   88   81   89                                                       
CONECT   89   88                                                            
CONECT   90   71                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  196    0
END

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3D PDB for NP0336486 (Floratheasaponin E)
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SMILES for NP0336486 (Floratheasaponin E)
C\C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
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INCHI for NP0336486 (Floratheasaponin E)
InChI=1/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13-,26-14-/t27-,29-,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55-,56-,57+,60-,61+,62-,63-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC63H98O27
Average Mass1287.4500 Da
Monoisotopic Mass1286.62955 Da
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
C\C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
InChI Identifier
InChI=1/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13-,26-14-/t27-,29-,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55-,56-,57+,60-,61+,62-,63-/s2
InChI KeyDEKODVOGMCTSPQ-HUNSCNEXNA-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
    • 

  • 6-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 16-oxosteroid
    • 

  • Oxosteroid
    • 

  • 7-hydroxysteroid
    • 

  • 7-alpha-hydroxysteroid
    • 

  • 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
    • 

  • Hydroxy acid
    • 

  • Pyran
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Carboxylic acid
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • 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
logP1.16ChemAxon
pKa (Strongest Acidic)3.3ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area426.73 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity308.8 m³·mol⁻¹ChemAxon
Polarizability135.56 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 IDC00030273  
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