NP-MRD: Showing NP-Card for 5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate (NP0284920)

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Record Information

Version

2.0

Created at

2022-09-09 12:51:15 UTC

Updated at

2022-09-09 12:51:16 UTC

NP-MRD ID

NP0284920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate

Description

5,10-Bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl 2-methylbut-2-enoate 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 5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214512D          

 69 74  0  0  0  0            999 V2000
   -2.6780   -4.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0280   -4.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -5.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2030   -4.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0494   -7.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -8.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -7.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4363   -8.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5199   -7.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -7.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -7.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7022   -7.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
  8 44  1  0  0  0  0
 14 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 60 65  1  0  0  0  0
 47 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
M  END

     RDKit          3D

147152  0  0  0  0  0  0  0  0999 V2000
   -2.7340   -7.2719   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -7.1081   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -5.9671   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4211   -4.7243   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7610   -3.5350   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -2.2921   -1.3990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6823   -2.0840   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -2.2987   -3.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092214512D          

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 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 60 65  1  0  0  0  0
 47 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0284920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CC(OC(C)=O)C12COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H78O16/c1-16-28(2)46(60)69-41-24-48(9,10)23-36-35-17-18-39-50(13)21-20-40(63-30(4)55)49(11,12)38(50)19-22-51(39,14)52(35,15)25-42(64-31(5)56)53(36,41)27-62-47-45(67-34(8)59)44(66-33(7)58)43(65-32(6)57)37(68-47)26-61-29(3)54/h16-17,36-45,47H,18-27H2,1-15H3

> <INCHI_KEY>
PPYDVUXCQXQQGA-UHFFFAOYSA-N

> <FORMULA>
C53H78O16

> <MOLECULAR_WEIGHT>
971.191

> <EXACT_MASS>
970.528986432

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
106.03980550733323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl 2-methylbut-2-enoate

> <JCHEM_LOGP>
6.749601594666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062453593904502

> <JCHEM_POLAR_SURFACE_AREA>
202.55999999999997

> <JCHEM_REFRACTIVITY>
247.8651

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.999  -8.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.229  -9.354   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.689  -9.354   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.919  -8.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.919 -10.688   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.689 -12.021   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.379 -10.688   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.391  -9.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.379  -8.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.391  -6.687   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.658  -5.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.056  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.931  -6.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.701  -8.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.241  -8.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.011  -6.687   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.551  -6.687   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.321  -8.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.861  -8.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.091  -6.687   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.631  -6.687   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.171  -6.687   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.941  -8.020   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.481  -8.020   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.251  -6.687   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.481  -5.353   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.791  -6.687   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.171  -9.354   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.904 -10.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.618  -9.881   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.631  -9.354   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.861 -10.688   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.321 -10.688   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.551  -9.354   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.781 -10.688   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.011  -9.354   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.850 -10.885   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.241 -10.688   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.701 -10.688   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.931 -12.021   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.089 -13.553   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.241 -13.355   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.931 -14.689   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.931  -9.354   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.611 -10.860   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.146 -11.336   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.174 -12.842   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.639 -13.318   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.959 -14.825   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.423 -15.301   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.568 -14.270   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.032 -14.746   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.353 -16.252   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.177 -13.716   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.814 -15.855   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.135 -17.361   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.599 -17.837   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.744 -16.807   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.919 -19.344   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.650 -15.379   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.795 -16.410   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.475 -17.916   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.010 -18.392   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.619 -18.947   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.970 -13.873   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.435 -13.397   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.580 -14.427   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.259 -15.934   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.044 -13.952   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   21   31                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   19   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   18   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   15   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39    8   14   45                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   65                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   49   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   60   47   66                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Value	Source
5,10-Bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₅₃H₇₈O₁₆

Average Mass

971.1910 Da

Monoisotopic Mass

970.52899 Da

IUPAC Name

5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl 2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CC(OC(C)=O)C12COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C53H78O16/c1-16-28(2)46(60)69-41-24-48(9,10)23-36-35-17-18-39-50(13)21-20-40(63-30(4)55)49(11,12)38(50)19-22-51(39,14)52(35,15)25-42(64-31(5)56)53(36,41)27-62-47-45(67-34(8)59)44(66-33(7)58)43(65-32(6)57)37(68-47)26-61-29(3)54/h16-17,36-45,47H,18-27H2,1-15H3

InChI Key

PPYDVUXCQXQQGA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Monosaccharide
Oxane
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.75	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	202.56 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	247.87 m³·mol⁻¹	ChemAxon
Polarizability	106.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162848142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate (NP0284920)

MOL for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

3D MOL for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

3D SDF for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

3D-SDF for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

PDB for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

3D PDB for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

SMILES for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

INCHI for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

Structure for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)

3D Structure for NP0284920 (5,10-bis(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-4a-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl 2-methylbut-2-enoate)