NP-MRD: Showing NP-Card for inulanolide E2 (NP0333280)

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Record Information

Version

2.0

Created at

2024-05-20 10:08:44 UTC

Updated at

2024-11-01 00:37:36 UTC

NP-MRD ID

NP0333280

Natural Product DOI

https://doi.org/10.57994/2631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

inulanolide E2

Description

Inulanolide E2 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on inulanolide E2.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02012312442D          

 42 46  0  0  1  0            999 V2000
    5.2213   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -0.2653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5040   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    0.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9912    0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    1.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    0.8463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7866    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    0.0778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8877    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    0.6221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1914    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    2.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3528    2.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    3.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -0.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8752   -1.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -0.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8533    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356    0.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
 18 30  1  0  0  0  0
 12 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 32  1  0  0  0  0
 34 14  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  0  0  0  0
 12 36  1  0  0  0  0
 36 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
  2 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END


  Mrv2104 02012312442D          

 42 46  0  0  1  0            999 V2000
    5.2213   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -0.2653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5040   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    0.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9912    0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    1.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    0.8463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7866    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    0.0778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8877    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0878    0.6221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1914    1.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353    2.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    1.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3528    2.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    2.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    3.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -0.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8752   -1.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -0.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8533    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647    0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356    0.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
 18 30  1  0  0  0  0
 12 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 32  1  0  0  0  0
 34 14  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  0  0  0  0
 12 36  1  0  0  0  0
 36 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
  2 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H](C)[C@]34C[C@](C(O)=O)(C5=CC=C(C)C(=C5)[C@@H](C)CCCO)[C@]([H])([C@@H]3OC(C)=O)C(C)=C4C[C@]1([H])C(=C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O7/c1-16(8-7-11-33)23-13-22(10-9-17(23)2)32(30(36)37)15-31-18(3)12-26-24(19(4)29(35)39-26)14-25(31)20(5)27(32)28(31)38-21(6)34/h9-10,13,16,18,24,26-28,33H,4,7-8,11-12,14-15H2,1-3,5-6H3,(H,36,37)/t16-,18-,24+,26-,27+,28-,31-,32-/m0/s1

> <INCHI_KEY>
WBVYQPQGSKBHLX-OHDGXKDMSA-N

> <FORMULA>
C32H40O7

> <MOLECULAR_WEIGHT>
536.665

> <EXACT_MASS>
536.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.67509870220778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,8R,12R,13R,15S)-15-(acetyloxy)-13-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-2,11-dimethyl-7-methylidene-6-oxo-5-oxatetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadec-10-ene-13-carboxylic acid

> <JCHEM_LOGP>
4.778416231666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.973803541385378

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.294466700191216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.37285833100447

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
146.0869

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,8R,12R,13R,15S)-15-(acetyloxy)-13-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-2,11-dimethyl-7-methylidene-6-oxo-5-oxatetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadec-10-ene-13-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-23         0                                  
HETATM    1  C   UNK     0       9.746  -2.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.275  -0.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.818  -0.495   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.541  -1.452   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       8.057  -2.017   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       7.844   1.045   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.317   1.495   0.000  0.00  0.00           O+0
HETATM    8  H   UNK     0       8.136   2.557   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       6.652   2.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.142   1.580   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.202   3.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.249   0.145   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.524   1.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.030   1.161   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.224   3.020   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.746   4.625   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.127   4.448   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.493   1.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.197  -0.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.735  -0.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.582   0.890   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.105   0.391   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.891   2.267   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.878   3.605   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.525   5.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.450   3.986   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.588   5.096   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.145   4.959   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.028   6.221   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.354   2.357   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.889  -1.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.306  -1.964   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.186  -3.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.981  -0.492   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       1.634  -1.992   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       2.854  -1.052   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.459   0.231   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.543   0.412   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.649  -1.029   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.874   2.183   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.201   0.234   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.826   0.200   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   31                                                       
CONECT    5    3                                                            
CONECT    6    3    7    8    9                                             
CONECT    7    6   41                                                       
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   31   36                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   18   34                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   23   18                                                       
CONECT   31   12    4   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   14   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   12   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    2    7   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₇

Average Mass

536.6650 Da

Monoisotopic Mass

536.27740 Da

IUPAC Name

(1S,2S,4S,8R,12R,13R,15S)-15-(acetyloxy)-13-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-2,11-dimethyl-7-methylidene-6-oxo-5-oxatetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadec-10-ene-13-carboxylic acid

Traditional Name

(1S,2S,4S,8R,12R,13R,15S)-15-(acetyloxy)-13-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-2,11-dimethyl-7-methylidene-6-oxo-5-oxatetracyclo[10.2.1.0^{1,10}.0^{4,8}]pentadec-10-ene-13-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H](C)[C@]34C[C@](C(O)=O)(C5=CC=C(C)C(=C5)[C@@H](C)CCCO)[C@]([H])([C@@H]3OC(C)=O)C(C)=C4C[C@]1([H])C(=C)C(=O)O2

InChI Identifier

InChI=1S/C32H40O7/c1-16(8-7-11-33)23-13-22(10-9-17(23)2)32(30(36)37)15-31-18(3)12-26-24(19(4)29(35)39-26)14-25(31)20(5)27(32)28(31)38-21(6)34/h9-10,13,16,18,24,26-28,33H,4,7-8,11-12,14-15H2,1-3,5-6H3,(H,36,37)/t16-,18-,24+,26-,27+,28-,31-,32-/m0/s1

InChI Key

WBVYQPQGSKBHLX-OHDGXKDMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	Not Available	Tianjin University of Traditional Chinese Medicine	Zheng Niu	2024-05-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
japonica		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Xanthanolide-skeleton
Tricarboxylic acid or derivatives
Fatty alcohol
Fatty acid ester
Fatty acyl
Benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	4.78	ChemAxon
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.09 m³·mol⁻¹	ChemAxon
Polarizability	59.68 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	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

Not Available

Showing NP-Card for inulanolide E2 (NP0333280)

MOL for NP0333280 (inulanolide E2)

3D MOL for NP0333280 (inulanolide E2)

3D SDF for NP0333280 (inulanolide E2)

3D-SDF for NP0333280 (inulanolide E2)

PDB for NP0333280 (inulanolide E2)

3D PDB for NP0333280 (inulanolide E2)

SMILES for NP0333280 (inulanolide E2)

INCHI for NP0333280 (inulanolide E2)

Structure for NP0333280 (inulanolide E2)

3D Structure for NP0333280 (inulanolide E2)