NP-MRD: Showing NP-Card for 4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate (NP0324438)

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Record Information

Version

2.0

Created at

2022-09-12 04:30:57 UTC

Updated at

2022-09-12 04:30:57 UTC

NP-MRD ID

NP0324438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

Description

4,7-Bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. 4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate is found in Euphorbia characias. 4,7-Bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261512422D          

 48 51  0  0  0  0            999 V2000
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
 24 70  1  6
 25 71  1  0
 25 72  1  0
 25 73  1  0
M  END


  Mrv1533004261512422D          

 48 51  0  0  0  0            999 V2000
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.5181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -3.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -3.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 43 40  1  4  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0324438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(O)C(C1OC(=O)C1=CC=CC=C1)C(OC(C)=O)C(=C)CC(OC(C)=O)C(OC(=O)C1=CC=CN=C1)C(C)(C)C=CC(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H43NO10/c1-21-15-16-36(6,7)33(48-35(43)27-14-11-17-38-20-27)28(45-24(4)39)18-22(2)30(46-25(5)40)29-31(23(3)19-37(29,44)32(21)41)47-34(42)26-12-9-8-10-13-26/h8-17,20-21,23,28-31,33,44H,2,18-19H2,1,3-7H3

> <INCHI_KEY>
TZYAEJLEGGOFET-UHFFFAOYSA-N

> <FORMULA>
C37H43NO10

> <MOLECULAR_WEIGHT>
661.748

> <EXACT_MASS>
661.288696589

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.68633435707017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
5.2481221893333325

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.801072225632662

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.63348181772097

> <JCHEM_PKA_STRONGEST_BASIC>
3.239805606504435

> <JCHEM_POLAR_SURFACE_AREA>
155.39000000000004

> <JCHEM_REFRACTIVITY>
174.15730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.320  -3.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.188  -3.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.822  -4.751   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.353  -4.581   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.885  -6.049   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.664  -3.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.326  -2.311   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.157  -0.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.254  -0.162   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.495  -1.074   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.424   1.369   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.834   1.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.004   3.518   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.763   4.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.647   3.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.817   2.281   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.126  -2.589   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.976  -1.565   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.287  -0.057   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.137   0.967   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.749   0.427   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.438  -1.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.109   0.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.900  -0.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.050  -1.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.512  -1.136   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.823   0.372   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.673   1.396   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.285   0.856   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.738  -3.129   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.200  -2.644   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.351  -3.668   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.746  -5.760   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.812  -3.184   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.963  -4.208   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.425  -3.724   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.736  -2.215   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.586  -1.192   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      11.124  -1.676   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.889  -4.152   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.385  -4.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.074  -5.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.577  -5.661   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.115  -6.145   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.965  -5.121   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.276  -3.613   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.503  -5.605   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.191  -7.113   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   47                                             
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    6   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    4   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
4,7-Bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,12H,13H,13ah-cyclopenta[12]annulen-8-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₇H₄₃NO₁₀

Average Mass

661.7480 Da

Monoisotopic Mass

661.28870 Da

IUPAC Name

4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

Traditional Name

4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CC2(O)C(C1OC(=O)C1=CC=CC=C1)C(OC(C)=O)C(=C)CC(OC(C)=O)C(OC(=O)C1=CC=CN=C1)C(C)(C)C=CC(C)C2=O

InChI Identifier

InChI=1S/C37H43NO10/c1-21-15-16-36(6,7)33(48-35(43)27-14-11-17-38-20-27)28(45-24(4)39)18-22(2)30(46-25(5)40)29-31(23(3)19-37(29,44)32(21)41)47-34(42)26-12-9-8-10-13-26/h8-17,20-21,23,28-31,33,44H,2,18-19H2,1,3-7H3

InChI Key

TZYAEJLEGGOFET-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

Species Name	Source	Reference
Euphorbia characias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Benzoyl
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.1	ALOGPS
logP	5.25	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	155.39 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.16 m³·mol⁻¹	ChemAxon
Polarizability	68.69 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate (NP0324438)

MOL for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D MOL for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D SDF for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D-SDF for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

PDB for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D PDB for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

SMILES for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

INCHI for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

Structure for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D Structure for NP0324438 (4,7-bis(acetyloxy)-3-(benzoyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)