NP-MRD: Showing NP-Card for (4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0278965)

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Record Information

Version

2.0

Created at

2022-09-09 04:10:56 UTC

Updated at

2022-09-09 04:10:56 UTC

NP-MRD ID

NP0278965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

CHEMBL509280 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Phyllanthus polyphyllus. Based on a literature review very few articles have been published on CHEMBL509280.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206102D          

 55 60  0  0  1  0            999 V2000
    7.9140    3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707    2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5520   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6907    1.9475    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
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 40 54  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092206102D          

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  6 32  1  0  0  0  0
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 35 36  1  1  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  0  0  0  0
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 49 50  2  0  0  0  0
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 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 40 54  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0278965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(O)=O)O[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H64O12/c1-24(44)51-23-40(8)31-13-16-42(10)32(12-11-28-29-21-38(5,6)17-19-43(29,37(48)49)20-18-41(28,42)9)39(31,7)15-14-33(40)55-36-35(54-27(4)47)34(53-26(3)46)30(22-50-36)52-25(2)45/h11,29-36H,12-23H2,1-10H3,(H,48,49)/t29-,30-,31+,32+,33-,34-,35+,36-,39-,40-,41+,42+,43-/m0/s1

> <INCHI_KEY>
RNQWMEXCSFUKMK-NQSOMBOQSA-N

> <FORMULA>
C43H64O12

> <MOLECULAR_WEIGHT>
772.973

> <EXACT_MASS>
772.439777501

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.41007390541287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
5.93806321433333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259193268429

> <JCHEM_PKA_STRONGEST_BASIC>
-4.05578060102668

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
198.45600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <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      14.773   6.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.505   4.674   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.685   3.684   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.058   4.147   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.274  -4.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.044  -5.898   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.964  -5.898   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.804  -3.231   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.023   3.635   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                                                       
CONECT    6    5    7    8   32                                             
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   10   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    8   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30    6   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   54                                             
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   54                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   41   49   52                                             
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   40   35   55                                             
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₄O₁₂

Average Mass

772.9730 Da

Monoisotopic Mass

772.43978 Da

IUPAC Name

(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4S,5S)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(O)=O)O[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C43H64O12/c1-24(44)51-23-40(8)31-13-16-42(10)32(12-11-28-29-21-38(5,6)17-19-43(29,37(48)49)20-18-41(28,42)9)39(31,7)15-14-33(40)55-36-35(54-27(4)47)34(53-26(3)46)30(22-50-36)52-25(2)45/h11,29-36H,12-23H2,1-10H3,(H,48,49)/t29-,30-,31+,32+,33-,34-,35+,36-,39-,40-,41+,42+,43-/m0/s1

InChI Key

RNQWMEXCSFUKMK-NQSOMBOQSA-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
Phyllanthus polyphyllus	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
Steroid
Pentacarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	5.94	ChemAxon
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	198.46 m³·mol⁻¹	ChemAxon
Polarizability	85.41 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

9368646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11193576

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0278965)

MOL for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0278965 ((4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-[(acetyloxy)methyl]-2,2,6a,6b,9,12a-hexamethyl-10-{[(2s,3r,4s,5s)-3,4,5-tris(acetyloxy)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)