NP-MRD: Showing NP-Card for (1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate (NP0200964)

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Record Information

Version

2.0

Created at

2022-09-04 19:55:07 UTC

Updated at

2022-09-04 19:55:08 UTC

NP-MRD ID

NP0200964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate

Description

CHEMBL509527 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. (1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate is found in Euphorbia turczaninowii. Based on a literature review very few articles have been published on CHEMBL509527.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221552D          

 51 53  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3544    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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 18 68  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
  8 58  1  1
 11 59  1  0
 11 60  1  0
 11 61  1  0
  3 54  1  6
  6 55  1  0
  6 56  1  0
  6 57  1  0
  1 52  1  0
  1 53  1  0
 47 92  1  6
 50 93  1  0
 50 94  1  0
 50 95  1  0
 46 91  1  6
 41 87  1  6
 44 88  1  0
 44 89  1  0
 44 90  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 29 77  1  0
 29 78  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  0
M  END


  Mrv1652309042221552D          

 51 53  0  0  1  0            999 V2000
    4.1024    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3544    0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    0.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4310    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2253    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292   -0.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2691   -2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0459   -3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5597   -2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -1.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8509   -2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7296   -3.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.4039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850   -0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -3.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -3.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308   -2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.7424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1389    0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886    1.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5869   -0.2974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 46 41  1  6  0  0  0
 24 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0200964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1\C=C\C(C)(C)C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@](C)(C[C@]2(OC(C)=O)C1=O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(48-23(5)40)29(47-22(4)39)20(2)28(46-21(3)38)27-33(49-24(6)41)36(10,18-37(27,31(19)43)50-25(7)42)51-34(45)26-14-12-11-13-15-26/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30+,33+,36+,37+/m0/s1

> <INCHI_KEY>
CBJBLIHXPKXDKH-SIGRROAESA-N

> <FORMULA>
C37H44O14

> <MOLECULAR_WEIGHT>
712.745

> <EXACT_MASS>
712.273106097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.9116791733619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,3aS,4R,6S,7R,12S,13aR)-3,4,6,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-2-yl benzoate

> <JCHEM_LOGP>
3.910146472666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.512936435783178

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.861296702513371

> <JCHEM_PKA_STRONGEST_BASIC>
-6.222358531631622

> <JCHEM_POLAR_SURFACE_AREA>
191.94

> <JCHEM_REFRACTIVITY>
175.94709999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aR,5S,10R,11S,13R,13aS)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1H,3H,5H,10H,11H,13H,13aH-cyclopenta[12]annulen-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.658   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.038   0.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.578   0.180   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.995   1.663   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.487   2.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.904   3.526   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.563   0.941   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.903  -0.606   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.005   0.470   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.487   0.053   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.589   1.129   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.868  -1.439   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.656  -1.949   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.149  -1.568   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.638  -3.489   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.158  -3.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.147  -4.942   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.295  -4.243   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.509  -5.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.969  -5.548   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.552  -7.031   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.645  -4.762   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.543  -5.838   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.891  -3.419   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.322  -4.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.798  -5.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.843  -3.864   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.229  -6.504   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.421  -3.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.531  -2.621   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.399  -1.576   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.374  -3.637   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.915  -3.144   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.613  -1.634   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.242  -4.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.060  -5.670   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.097  -6.687   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.556  -6.193   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.857  -4.683   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.701  -3.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.451  -1.386   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.993   0.084   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.490   0.423   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.446  -0.709   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.032   1.893   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.909  -1.879   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.696  -0.555   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.620   0.547   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.036   2.030   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.961   3.132   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.529   2.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29   46                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   32   41                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   30   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   24   47                                                  
CONECT   47   46    2   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₄O₁₄

Average Mass

712.7450 Da

Monoisotopic Mass

712.27311 Da

IUPAC Name

(2R,3R,3aS,4R,6S,7R,12S,13aR)-3,4,6,7,13a-pentakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-8,13-dioxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-2-yl benzoate

Traditional Name

(1R,2R,3aR,5S,10R,11S,13R,13aS)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1H,3H,5H,10H,11H,13H,13aH-cyclopenta[12]annulen-2-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@H]1\C=C\C(C)(C)C(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@](C)(C[C@]2(OC(C)=O)C1=O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(48-23(5)40)29(47-22(4)39)20(2)28(46-21(3)38)27-33(49-24(6)41)36(10,18-37(27,31(19)43)50-25(7)42)51-34(45)26-14-12-11-13-15-26/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30+,33+,36+,37+/m0/s1

InChI Key

CBJBLIHXPKXDKH-SIGRROAESA-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 turczaninowii	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

Hexacarboxylic acid or derivatives
Jatrophane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.91	ChemAxon
pKa (Strongest Acidic)	14.86	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	191.94 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.95 m³·mol⁻¹	ChemAxon
Polarizability	70.91 Å³	ChemAxon
Number of Rings	3	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

10213961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21592278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate (NP0200964)

MOL for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

3D MOL for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

3D SDF for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

3D-SDF for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

PDB for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

3D PDB for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

SMILES for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

INCHI for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

Structure for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)

3D Structure for NP0200964 ((1r,2r,3ar,5s,10r,11s,13r,13as)-1,3a,10,11,13-pentakis(acetyloxy)-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1h,3h,5h,10h,11h,13h,13ah-cyclopenta[12]annulen-2-yl benzoate)