NP-MRD: Showing NP-Card for 16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate (NP0218988)

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Record Information

Version

2.0

Created at

2022-09-05 19:49:40 UTC

Updated at

2022-09-05 19:49:40 UTC

NP-MRD ID

NP0218988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate

Description

4,10,13,19-Tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]Icosa-4,13-dien-20-yl acetate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate is found in Xylopia vielana. 4,10,13,19-Tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]Icosa-4,13-dien-20-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171512222D          

 37 41  0  0  0  0            999 V2000
    6.6859    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    3.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    3.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.9246    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  9 36  1  0  0  0  0
 21 36  1  0  0  0  0
 25 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END


  Mrv1533004171512222D          

 37 41  0  0  0  0            999 V2000
    6.6859    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    3.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704    2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570    2.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565    1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722   -0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294    3.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    1.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.9246    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  9 36  1  0  0  0  0
 21 36  1  0  0  0  0
 25 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC2=C(C)C3C(OC(C)=O)C2(C2C(=O)C(C)=C4CC(=C(C)C)C(=O)CC(C)C324)C(C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O5/c1-14(2)21-12-23-18(7)27-30(37-20(9)33)32(23,17(6)11-26(21)35)29-28(36)19(8)24-13-22(15(3)4)25(34)10-16(5)31(24,27)29/h14,16-17,21,27,29-30H,10-13H2,1-9H3

> <INCHI_KEY>
JEOYUTDXYSTIFU-UHFFFAOYSA-N

> <FORMULA>
C32H42O5

> <MOLECULAR_WEIGHT>
506.683

> <EXACT_MASS>
506.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.06790685681801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,10,13,19-tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.926125359333334

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.962571362191543

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.11706500250056

> <JCHEM_PKA_STRONGEST_BASIC>
-4.559356712198125

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
144.2556

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.480   5.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.941   5.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.131   7.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.212   4.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.693   4.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.813   3.152   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.446   3.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.790   5.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.908   2.217   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.947   0.683   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.811  -0.851   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.071  -1.736   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.468  -1.087   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.935  -3.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.745   1.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.268   0.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.319  -0.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.727   1.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.119   3.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.631   3.394   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.903   0.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.032  -0.938   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.632  -2.356   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.495  -0.642   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.208   0.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.736   1.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.271   3.060   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.252   3.285   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.208   2.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.820   4.716   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.129   4.329   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.362   5.664   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.665   4.433   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.660   3.225   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.878   4.166   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.658   1.555   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.401  -1.726   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   36                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10    6   16   21                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    4   20                                                  
CONECT   20   19                                                            
CONECT   21   15   22   36                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    9   21   25                                             
CONECT   37   24                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
4,10,13,19-Tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0,.0,.0,]icosa-4,13-dien-20-yl acetic acid	Generator
4,10,13,19-Tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₂O₅

Average Mass

506.6830 Da

Monoisotopic Mass

506.30322 Da

IUPAC Name

4,10,13,19-tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate

Traditional Name

16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C1CC2=C(C)C3C(OC(C)=O)C2(C2C(=O)C(C)=C4CC(=C(C)C)C(=O)CC(C)C324)C(C)CC1=O

InChI Identifier

InChI=1S/C32H42O5/c1-14(2)21-12-23-18(7)27-30(37-20(9)33)32(23,17(6)11-26(21)35)29-28(36)19(8)24-13-22(15(3)4)25(34)10-16(5)31(24,27)29/h14,16-17,21,27,29-30H,10-13H2,1-9H3

InChI Key

JEOYUTDXYSTIFU-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
Xylopia vielana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	4.97	ALOGPS
logP	4.93	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	19.12	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	144.26 m³·mol⁻¹	ChemAxon
Polarizability	57.07 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

78200722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate (NP0218988)

MOL for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

3D MOL for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

3D SDF for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

3D-SDF for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

PDB for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

3D PDB for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

SMILES for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

INCHI for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

Structure for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)

3D Structure for NP0218988 (16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]icosa-4,13-dien-20-yl acetate)