Np mrd loader

Showing NP-Card for Muricin F (NP0338302)

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Record Information
Version2.0
Created at2024-09-11 14:48:50 UTC
Updated at2024-09-11 14:48:50 UTC
NP-MRD IDNP0338302
Secondary Accession NumbersNone
Natural Product Identification
Common NameMuricin F
DescriptionMuricin F belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Muricin F was first documented in 2021 (PMID: 33563198). Based on a literature review very few articles have been published on Muricin F.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338302 (Muricin F)


  Mrv2104 05262317212D          

 42 43  0  0  0  0            999 V2000
   -6.0452    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776    0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 40 41  2  0  0  0  0
M  END
Download

3D MOL for NP0338302 (Muricin F)

Download
3D SDF for NP0338302 (Muricin F)

  Mrv2104 05262317212D          

 42 43  0  0  0  0            999 V2000
   -6.0452    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776    0.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8322   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6364    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-

> <INCHI_KEY>
DMJPRIIHIZGOBN-SSZFMOIBNA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.874

> <EXACT_MASS>
594.449554336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.74762072998473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
7.344332981333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.688848163589391

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990750269535228

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
170.45980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338302 (Muricin F)
Download
PDB for NP0338302 (Muricin F)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -11.284   0.862   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.284  -0.679   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.820  -1.155   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.918   0.091   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.820   1.332   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.820   2.871   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.487   3.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.153   2.871   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.820   3.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.487   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.153   3.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.820   2.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.487   3.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.847   2.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.180   3.641   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.513   2.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.846   3.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.180   2.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.513   3.641   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.847   2.871   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.820  -2.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.487  -3.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.153  -2.694   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.894  -2.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.561  -3.464   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.227  -2.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.106  -3.464   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.439  -2.694   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.773  -3.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.106  -2.694   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -11.156  -3.464   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.013   1.332   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.521   1.024   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.284   2.360   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.247   3.498   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.562   5.006   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.153  -0.382   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.180   1.332   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.227  -1.155   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.818  -3.464   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.276  -3.464   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.561  -5.006   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   32   35                                                  
CONECT   21    3   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   40                                                       
CONECT   24   25   41                                                       
CONECT   25   24   26   42                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   21                                                            
CONECT   32   20   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   20   34   36                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   18                                                            
CONECT   39   26                                                            
CONECT   40   23   41                                                       
CONECT   41   24   40                                                       
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

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3D PDB for NP0338302 (Muricin F)
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SMILES for NP0338302 (Muricin F)
CCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1
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INCHI for NP0338302 (Muricin F)
InChI=1/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-
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SynonymsNot Available
Chemical FormulaC35H62O7
Average Mass594.8740 Da
Monoisotopic Mass594.44955 Da
IUPAC Name3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-2,5-dihydrofuran-2-one
Traditional Name3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1
InChI Identifier
InChI=1/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-
InChI KeyDMJPRIIHIZGOBN-SSZFMOIBNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentAnnonaceous acetogenins  
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
    • 

  • Long chain fatty alcohol
    • 

  • 2-furanone
    • 

  • Dihydrofuran
    • 

  • Tetrahydrofuran
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.34ChemAxon
pKa (Strongest Acidic)8.99ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity170.46 m³·mol⁻¹ChemAxon
Polarizability73.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nordin N, Khimani K, Abd Ghani MF: Acetogenins Exhibit Potential BCL-XL Inhibitor for the Induction of Apoptosis in the Molecular Docking Study. Curr Drug Discov Technol. 2021;18(6):e010921191171. doi: 10.2174/1570163818666210204202426. [PubMed:33563198  ]