NP-MRD: Showing NP-Card for (2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate (NP0330171)

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Record Information

Version

2.0

Created at

2022-09-12 15:15:53 UTC

Updated at

2022-09-12 15:15:53 UTC

NP-MRD ID

NP0330171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

Description

CHEMBL1812477 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. (2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate is found in Euphorbia esula. Based on a literature review very few articles have been published on CHEMBL1812477.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217152D          

 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
    5.8007    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2671   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0665    0.1580    0.0000 C   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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  2 47  1  0  0  0  0
 47 48  1  1  0  0  0
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 49 51  2  0  0  0  0
M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
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 10 20  1  0
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 20 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 35 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47  2  1  0
  2  1  2  3
 29 30  1  6
 30 31  1  0
 31 32  1  0
 31 33  2  0
  2  3  1  0
 19 14  1  0
 46 29  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  6 57  1  0
  8 61  1  0
  8 62  1  0
  8 63  1  0
  5 55  1  0
  5 56  1  0
  3 54  1  1
  9 64  1  0
  9 65  1  0
 10 66  1  6
 15 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  6
 26 80  1  0
 26 81  1  0
 26 82  1  0
 34 86  1  0
 34 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 41 94  1  1
 44 95  1  0
 44 96  1  0
 44 97  1  0
 46 98  1  1
 47 99  1  6
 50100  1  0
 50101  1  0
 50102  1  0
  1 52  1  0
  1 53  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
M  END


  Mrv1652309122217152D          

 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
    5.8007    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1763    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -1.0440    0.0000 C   0  0  1  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
    7.2671   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0665    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653    0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427   -0.4324    0.0000 C   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
    6.5073   -2.6476    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
    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  1  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
    1.7296   -3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -2.0701    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -2.2287    0.0000 O   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
    1.0886    1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.3799    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 35 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
 29 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>
NP0330171

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CO[C@@H]1C[C@@H](OC(=O)C2=CC=CN=C2)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]2(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C1=C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO12/c1-21(2)19-46-29-17-30(49-35(45)28-13-12-16-39-18-28)36(9,10)15-14-22(3)33(44)38(51-27(8)43)20-37(11,50-26(7)42)34(48-25(6)41)31(38)32(23(29)4)47-24(5)40/h12-16,18,21-22,29-32,34H,4,17,19-20H2,1-3,5-11H3/b15-14+/t22-,29-,30-,31+,32+,34-,37-,38-/m1/s1

> <INCHI_KEY>
GEQXZNXXYBZFOZ-BGJWXCAQSA-N

> <FORMULA>
C38H51NO12

> <MOLECULAR_WEIGHT>
713.821

> <EXACT_MASS>
713.341126086

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.26500499984934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.061707603999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.966608249694115

> <JCHEM_PKA_STRONGEST_BASIC>
3.2408070978657726

> <JCHEM_POLAR_SURFACE_AREA>
170.69000000000003

> <JCHEM_REFRACTIVITY>
182.72860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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  C   UNK     0      10.828   4.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.396   3.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.903  -0.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.656  -1.949   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.149  -1.568   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.565  -0.086   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.489   1.016   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.057   0.295   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.474   1.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.966   2.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.042   1.056   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      17.625  -0.427   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.133  -0.807   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.638  -3.489   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.147  -4.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.158  -3.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.295  -4.243   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.509  -5.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.969  -5.548   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.552  -7.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.645  -4.762   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.543  -5.838   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.891  -3.419   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.322  -4.850   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.798  -5.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.229  -6.504   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.843  -3.864   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.421  -3.877   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.531  -2.621   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.399  -1.576   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.374  -3.637   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.915  -3.144   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.613  -1.634   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.242  -4.160   0.000  0.00  0.00           O+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       2.032   1.893   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.446  -0.709   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    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34   46                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   37   41                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   29   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

C₃₈H₅₁NO₁₂

Average Mass

713.8210 Da

Monoisotopic Mass

713.34113 Da

IUPAC Name

(2R,3R,3aS,4R,6R,8R,12R,13aR)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-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

(2R,3R,3aS,4R,6R,8R,12R,13aR)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)CO[C@@H]1C[C@@H](OC(=O)C2=CC=CN=C2)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]2(C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C1=C)OC(C)=O

InChI Identifier

InChI=1S/C38H51NO12/c1-21(2)19-46-29-17-30(49-35(45)28-13-12-16-39-18-28)36(9,10)15-14-22(3)33(44)38(51-27(8)43)20-37(11,50-26(7)42)34(48-25(6)41)31(38)32(23(29)4)47-24(5)40/h12-16,18,21-22,29-32,34H,4,17,19-20H2,1-3,5-11H3/b15-14+/t22-,29-,30-,31+,32+,34-,37-,38-/m1/s1

InChI Key

GEQXZNXXYBZFOZ-BGJWXCAQSA-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 esula	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
Pentacarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Alpha-acyloxy ketone
Pyridine
Heteroaromatic compound
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
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	4.06	ChemAxon
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	170.69 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	182.73 m³·mol⁻¹	ChemAxon
Polarizability	74.27 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

26628974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56669602

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate (NP0330171)

MOL for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D MOL for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D SDF for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D-SDF for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

PDB for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D PDB for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

SMILES for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

INCHI for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

Structure for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D Structure for NP0330171 ((2r,3r,3as,4r,6r,8r,12r,13ar)-2,3,4,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-6-(2-methylpropoxy)-13-oxo-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)