NP-MRD: Showing NP-Card for 3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate (NP0257144)

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Record Information

Version

2.0

Created at

2022-09-07 22:10:58 UTC

Updated at

2022-09-07 22:10:58 UTC

NP-MRD ID

NP0257144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate

Description

Vernonioside E belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate is found in Gymnanthemum amygdalinum. Based on a literature review very few articles have been published on Vernonioside E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200102D          

 48 53  0  0  1  0            999 V2000
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8506   -4.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -5.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -5.9665    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  9 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  1  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
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M  END


  Mrv1652309082200102D          

 48 53  0  0  1  0            999 V2000
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    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3898   -1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -4.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -5.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -4.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -5.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -5.9665    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
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 34 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  9 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  1  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(OC(C)=O)C1(OC1C)C(C)(C)O)C1C(O)C[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O11/c1-18(14-28(45-20(3)39)37(19(2)48-37)34(4,5)44)29-26(40)16-25-23-9-8-21-15-22(10-12-35(21,6)24(23)11-13-36(25,29)7)46-33-32(43)31(42)30(41)27(17-38)47-33/h9,11,18-19,21-22,25-33,38,40-44H,8,10,12-17H2,1-7H3/t18?,19?,21-,22-,25-,26?,27+,28?,29?,30+,31-,32+,33+,35-,36-,37?/m0/s1

> <INCHI_KEY>
NPBLCHFDSMHMJC-VRJKYSRSSA-N

> <FORMULA>
C37H58O11

> <MOLECULAR_WEIGHT>
678.86

> <EXACT_MASS>
678.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.03886815411148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,5S,7S,11R,15S)-13-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate

> <JCHEM_LOGP>
1.2598579166666681

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.135633705770555

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20257131917332

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5834771002403939

> <JCHEM_POLAR_SURFACE_AREA>
178.67000000000002

> <JCHEM_REFRACTIVITY>
176.27350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,5S,7S,11R,15S)-13-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.421  -9.300   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.786  -6.657   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.394  -2.529   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.397  -7.971   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.903  -7.647   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.074  -6.465   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.721  -9.476   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.588  -9.114   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.949  -9.833   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.769 -11.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   39                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   17   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   14   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    9   13   40                                             
CONECT   40   39                                                            
CONECT   41    5   42   46   47                                             
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   41   47                                                       
CONECT   47   46   41   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₁

Average Mass

678.8600 Da

Monoisotopic Mass

678.39791 Da

IUPAC Name

3-[(2S,5S,7S,11R,15S)-13-hydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CC(OC(C)=O)C1(OC1C)C(C)(C)O)C1C(O)C[C@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C37H58O11/c1-18(14-28(45-20(3)39)37(19(2)48-37)34(4,5)44)29-26(40)16-25-23-9-8-21-15-22(10-12-35(21,6)24(23)11-13-36(25,29)7)46-33-32(43)31(42)30(41)27(17-38)47-33/h9,11,18-19,21-22,25-33,38,40-44H,8,10,12-17H2,1-7H3/t18?,19?,21-,22-,25-,26?,27+,28?,29?,30+,31-,32+,33+,35-,36-,37?/m0/s1

InChI Key

NPBLCHFDSMHMJC-VRJKYSRSSA-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

Species Name	Source	Reference
Vernonia amygdalina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Ergostane-skeleton
Steroidal glycoside
25-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
16-hydroxysteroid
Hydroxysteroid
Steroid
Delta-7-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.26	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	178.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.27 m³·mol⁻¹	ChemAxon
Polarizability	76.04 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

101683953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate (NP0257144)

MOL for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

3D MOL for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

3D SDF for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

3D-SDF for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

PDB for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

3D PDB for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

SMILES for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

INCHI for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

Structure for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)

3D Structure for NP0257144 (3-[(3ar,5as,7s,9as,11as)-2-hydroxy-9a,11a-dimethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-1-[2-(2-hydroxypropan-2-yl)-3-methyloxiran-2-yl]butyl acetate)