Np mrd loader

Showing NP-Card for Pyrrhoxanthinol (NP0336937)

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Record Information
Version2.0
Created at2024-09-11 08:30:47 UTC
Updated at2024-09-11 08:30:48 UTC
NP-MRD IDNP0336937
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyrrhoxanthinol
DescriptionPyrrhoxanthinol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Pyrrhoxanthinol was first documented in 2005 (PMID: 16218688). Based on a literature review a small amount of articles have been published on Pyrrhoxanthinol (PMID: 34977389) (PMID: 36656379).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336937 (Pyrrhoxanthinol)


  Mrv2104 05262311032D          

 42 45  0  0  0  0            999 V2000
   -2.9432   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3561   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
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 25  1  1  0  0  0  0
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 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
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 32 16  1  0  0  0  0
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 34  5  1  0  0  0  0
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 34 32  1  0  0  0  0
 35  6  1  0  0  0  0
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 41 31  1  0  0  0  0
 41 33  1  0  0  0  0
 42 36  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
Download

3D MOL for NP0336937 (Pyrrhoxanthinol)

Download
3D SDF for NP0336937 (Pyrrhoxanthinol)

  Mrv2104 05262311032D          

 42 45  0  0  0  0            999 V2000
   -2.9432   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -3.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  3  0  0  0  0
 18 17  2  0  0  0  0
 25  1  1  0  0  0  0
 25 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  2  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  2  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32 16  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35  6  1  0  0  0  0
 35  7  1  0  0  0  0
 35 23  1  0  0  0  0
 36  8  1  0  0  0  0
 36 24  1  0  0  0  0
 37 18  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 33  2  0  0  0  0
 41 31  1  0  0  0  0
 41 33  1  0  0  0  0
 42 36  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-

> <INCHI_KEY>
JPHOIGCQEIPBBI-IEMCOIITNA-N

> <FORMULA>
C37H46O5

> <MOLECULAR_WEIGHT>
570.77

> <EXACT_MASS>
570.334524581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.60799227178696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-3-[(1E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
5.868454998333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.722741425812504

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684030672832

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1701372898095241

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
177.40040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-[(1E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336937 (Pyrrhoxanthinol)
Download
PDB for NP0336937 (Pyrrhoxanthinol)
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      -5.494  -3.298   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.455  -8.867   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.384   1.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.005   3.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.810   1.723   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.266  -0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.616  -0.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.926  -5.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.765  -6.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.680  -4.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.358  -7.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.841  -3.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.113  -6.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.409  -0.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.570   0.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.337  -1.347   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.512   0.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540  -6.430   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.299   4.360   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.524  -3.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.646   4.639   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.248  -2.393   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.294  -7.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.138   2.828   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.897  -2.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.053   5.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.379  -4.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.731   2.202   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.366  -2.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.485   3.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.214   6.797   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.665  -1.478   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.046  -4.128   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   25                                                       
CONECT   14   12   26                                                       
CONECT   15   16   25                                                       
CONECT   16   15   32                                                       
CONECT   17   18   28                                                       
CONECT   18   17   37                                                       
CONECT   19   26   31                                                       
CONECT   20   27   29                                                       
CONECT   21   28   31                                                       
CONECT   22   29   34                                                       
CONECT   23   30   35                                                       
CONECT   24   30   36                                                       
CONECT   25    1   13   15                                                  
CONECT   26    2   14   19                                                  
CONECT   27    3   20   32                                                  
CONECT   28   17   21   33                                                  
CONECT   29   20   22   38                                                  
CONECT   30   23   24   39                                                  
CONECT   31   19   21   41                                                  
CONECT   32   16   27   34                                                  
CONECT   33   28   40   41                                                  
CONECT   34    4    5   22   32                                             
CONECT   35    6    7   23   37                                             
CONECT   36    8   24   37   42                                             
CONECT   37   18   35   36   42                                             
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   33                                                            
CONECT   41   31   33                                                       
CONECT   42   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

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3D PDB for NP0336937 (Pyrrhoxanthinol)
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SMILES for NP0336937 (Pyrrhoxanthinol)
C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1
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INCHI for NP0336937 (Pyrrhoxanthinol)
InChI=1/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-
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View in JSmol
SynonymsNot Available
Chemical FormulaC37H46O5
Average Mass570.7700 Da
Monoisotopic Mass570.33452 Da
IUPAC Name(5Z)-3-[(1E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-2,5-dihydrofuran-2-one
Traditional Name(5Z)-3-[(1E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]furan-2-one
CAS Registry NumberNot Available
SMILES
C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1
InChI Identifier
InChI=1/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-
InChI KeyJPHOIGCQEIPBBI-IEMCOIITNA-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 terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene lactones  
Direct ParentTerpene lactones  
Alternative Parents
Substituents
  • Terpene lactone
    • 

  • Sesquiterpenoid
    • 

  • Cyclofarsesane sesquiterpenoid
    • 

  • Oxepane
    • 

  • 2-furanone
    • 

  • Cyclic alcohol
    • 

  • Dihydrofuran
    • 

  • Enol ester
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Oxacycle
    • 

  • Dialkyl ether
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP5.87ChemAxon
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.29 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity177.4 m³·mol⁻¹ChemAxon
Polarizability68.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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. Maoka T, Fujiwara Y, Hashimoto K, Akimoto N: Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam). J Agric Food Chem. 2005 Oct 19;53(21):8357-64. doi: 10.1021/jf058088t. [PubMed:16218688  ] 
  2. Gao J, Cheng B, Sun Y, Zhao Y, Zhao G: Effects of dietary inclusion with rapeseed cake containing high glucosinolates on nitrogen metabolism and urine nitrous oxide emissions in steers. Anim Nutr. 2022 Mar;8(1):204-215. doi: 10.1016/j.aninu.2021.05.006. Epub 2021 Sep  22. [PubMed:34977389  ] 
  3. Peng Y, Yin D, Li X, Wang K, Li W, Huang Y, Liu X, Ren Z, Yang X, Zhang Z, Zhang S, Fan T: Integration of transcriptomics and metabolomics reveals a novel gene signature guided by FN1 associated with immune response in oral squamous cell carcinoma tumorigenesis. J Cancer Res Clin Oncol. 2023 Aug;149(9):6097-6113. doi:  10.1007/s00432-023-04572-x. Epub 2023 Jan 19. [PubMed:36656379  ]