NP-MRD: Showing NP-Card for Carabrolate K (NP0333511)

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Record Information

Version

2.0

Created at

2024-06-25 12:35:02 UTC

Updated at

2026-02-04 07:13:15 UTC

NP-MRD ID

NP0333511

Natural Product DOI

https://doi.org/10.57994/2965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carabrolate K

Description

Carabrolate K is also known as carabrolic acid K. Carabrolate K was first documented in 2024 (PMID: 38986603). Based on a literature review very few articles have been published on Carabrolate K.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092315092D          

 40 42  0  0  1  0            999 V2000
   -0.7930   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0769    0.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   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  0  0  0  0
  3  5  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 35  2  0  0  0  0
 15 36  1  1  0  0  0
 11 37  1  1  0  0  0
 11 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  6 40  1  0  0  0  0
M  END


  Mrv2104 03092315092D          

 40 42  0  0  1  0            999 V2000
   -0.7930   -0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4327    0.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0769    0.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0954    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2401    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9546    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   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  0  0  0  0
  3  5  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 35  2  0  0  0  0
 15 36  1  1  0  0  0
 11 37  1  1  0  0  0
 11 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
  6 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3([H])C(=C)C(=O)O[C@]3([H])C[C@]1(C)[C@H]2CC[C@@H](C)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(34)36-25(2)21-22-28-29-23-27-26(3)32(35)37-30(27)24-33(28,29)4/h12-13,25,27-30H,3,5-11,14-24H2,1-2,4H3/b13-12+/t25-,27-,28+,29+,30-,33-/m1/s1

> <INCHI_KEY>
BJEJIVLQVYYDPL-JYLSILGXSA-N

> <FORMULA>
C33H54O4

> <MOLECULAR_WEIGHT>
514.791

> <EXACT_MASS>
514.402210219

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.1664158800696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-[(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (9E)-octadec-9-enoate

> <JCHEM_LOGP>
9.689218451666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.642881891779316

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
152.07640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  C   UNK     0      -1.480  -0.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.800   0.602   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.207   1.228   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.046   2.760   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.541   0.458   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -0.144   0.339   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.644   5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.977   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.311   5.184   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.645   4.414   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.978   5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.646   5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.979   4.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.313   5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.647   4.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.980   5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.314   4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.648   5.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.982   4.414   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.315   5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.315   6.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.649   7.494   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.649   9.034   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.983   9.804   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.983  11.344   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.316  12.114   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.316  13.654   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.978   6.724   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.311   6.724   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       2.874   2.310   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    8                                                       
CONECT    5    3                                                            
CONECT    6    2    7    8   40                                             
CONECT    7    6                                                            
CONECT    8    6    4    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   37   38                                             
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   17                                                            
CONECT   36   15                                                            
CONECT   37   11                                                            
CONECT   38   11   12   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    6                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
Carabrolic acid K	Generator

Chemical Formula

C₃₃H₅₄O₄

Average Mass

514.7910 Da

Monoisotopic Mass

514.40221 Da

IUPAC Name

(2R)-4-[(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (9E)-octadec-9-enoate

Traditional Name

(2R)-4-[(1R,3S,4S,5R,7R)-5-methyl-10-methylidene-9-oxo-8-oxatricyclo[5.3.0.0^{3,5}]decan-4-yl]butan-2-yl (9E)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3([H])C(=C)C(=O)O[C@]3([H])C[C@]1(C)[C@H]2CC[C@@H](C)OC(=O)CCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(34)36-25(2)21-22-28-29-23-27-26(3)32(35)37-30(27)24-33(28,29)4/h12-13,25,27-30H,3,5-11,14-24H2,1-2,4H3/b13-12+/t25-,27-,28+,29+,30-,33-/m1/s1

InChI Key

BJEJIVLQVYYDPL-JYLSILGXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	20081993fulu	Lu Fu	2024-06-25	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	20081993fulu	Lu Fu	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	[email protected]	20081993fulu	Lu Fu	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	20081993fulu	Lu Fu	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	20081993fulu	Lu Fu	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	[email protected]	20081993fulu	Lu Fu	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	[email protected]	20081993fulu	Lu Fu	2024-06-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Carpesium Carpesium. abrotanoides		Not Available
Carpesium Carpesium. abrotanoides		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as xanthanolides. These are sesquiterpenoids with a structure based on the xanthanolide skeleton consistsing of a cycloheptane ring usually attached to a four-carbon chain (at carbon 1 ) and a methyl group (at carbon 10), and fused to a five-member lactone ring (sharing carbons 7 and 8). The lactone ring can be conjugated with a methyl or methylene group at position 11.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Xanthanolides

Alternative Parents

Substituents

Xanthanolide-skeleton
Carabrane sesquiterpenoid
Sesquiterpenoid
Fatty alcohol ester
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	9.69	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	152.08 m³·mol⁻¹	ChemAxon
Polarizability	64.17 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

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

Fu L, Wang CC, Tian W, Liu Z, Bao MY, Liu J, Zhang W, Bai LP, Jiang ZH, Zhu GY: NMR-Guided Isolation of Anti-inflammatory Carabranolides from the Fruits of Carpesium abrotanoides L. J Nat Prod. 2024 Jul 26;87(7):1786-1797. doi: 10.1021/acs.jnatprod.4c00338. Epub 2024 Jul 10. [PubMed:38986603 ]
DOI: 10.1021/acs.jnatprod.4c00338
PMID: 38986603

Showing NP-Card for Carabrolate K (NP0333511)

MOL for NP0333511 (Carabrolate K)

3D MOL for NP0333511 (Carabrolate K)

3D SDF for NP0333511 (Carabrolate K)

3D-SDF for NP0333511 (Carabrolate K)

PDB for NP0333511 (Carabrolate K)

3D PDB for NP0333511 (Carabrolate K)

SMILES for NP0333511 (Carabrolate K)

INCHI for NP0333511 (Carabrolate K)

Structure for NP0333511 (Carabrolate K)

3D Structure for NP0333511 (Carabrolate K)