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Showing NP-Card for Hydratopyrrhoxanthinol (NP0048603)

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Record Information
Version2.0
Created at2022-03-17 20:59:05 UTC
Updated at2022-03-17 20:59:05 UTC
NP-MRD IDNP0048603
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydratopyrrhoxanthinol
DescriptionHydratopyrrhoxanthinol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Hydratopyrrhoxanthinol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Hydratopyrrhoxanthinol has been detected, but not quantified in, blue mussels and mollusks. This could make hydratopyrrhoxanthinol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048603 (Hydratopyrrhoxanthinol)


  Mrv0541 05061309222D          

 43 45  0  0  0  0            999 V2000
    5.4154   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630    0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    7.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    7.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5480   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    7.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    7.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    6.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   -0.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    8.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    4.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    6.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    6.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    3.2466    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
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 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
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 30 24  1  0  0  0  0
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 33 28  1  0  0  0  0
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 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
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 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 31  1  0  0  0  0
 43 33  1  0  0  0  0
M  END
Download

3D MOL for NP0048603 (Hydratopyrrhoxanthinol)

Download
3D SDF for NP0048603 (Hydratopyrrhoxanthinol)

  Mrv0541 05061309222D          

 43 45  0  0  0  0            999 V2000
    5.4154   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0630    0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558   -2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    7.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2262    6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6016   -0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5714   -1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414    2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    7.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    7.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510   -1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    2.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5480   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689    7.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    7.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    6.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   -0.9081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    8.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    4.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    6.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    6.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    3.2466    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 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 31  1  0  0  0  0
 43 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048603

> <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\C2(O)C(C)(C)CC(O)CC2(C)O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O6/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)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+

> <INCHI_KEY>
NKLWCOIOKXMOKC-FSEXIHCTSA-N

> <FORMULA>
C37H48O6

> <MOLECULAR_WEIGHT>
588.7734

> <EXACT_MASS>
588.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
69.28219119711851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
4.706751426

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.459953448540144

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896781071590663

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1704723592780093

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
180.91050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048603 (Hydratopyrrhoxanthinol)
Download
PDB for NP0048603 (Hydratopyrrhoxanthinol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.109  -4.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.462   6.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.051   0.475   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.659  -4.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.851  -4.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.812  14.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.156  12.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.305  10.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.551   1.238   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.177   2.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.456  -0.008   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.272   3.891   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.830  -1.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.741   3.729   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.267  -2.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.798  -2.339   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.629   9.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.295  10.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.304   4.814   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.488  -0.610   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.875   7.525   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.767  -3.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.832  14.907   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.211  13.192   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.735  -2.661   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.836   4.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.956  -0.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.629   8.430   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.393  -1.856   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.315  14.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.399   6.060   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.330  -2.178   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.383   7.525   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.235  -3.424   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.822  13.727   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.779  12.013   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.295  12.280   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.924  -1.695   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.675  15.819   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.918   8.001   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.555  11.243   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.812  12.013   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.859   6.060   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   43                                                  
CONECT   32   16   27   34                                                  
CONECT   33   28   40   43                                                  
CONECT   34    4    5   22   32                                             
CONECT   35    6    7   23   37                                             
CONECT   36    8   24   37   41                                             
CONECT   37   18   35   36   42                                             
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   33                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
CONECT   43   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

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3D PDB for NP0048603 (Hydratopyrrhoxanthinol)
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SMILES for NP0048603 (Hydratopyrrhoxanthinol)
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\C2(O)C(C)(C)CC(O)CC2(C)O)=C1
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INCHI for NP0048603 (Hydratopyrrhoxanthinol)
InChI=1S/C37H48O6/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)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+
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SynonymsNot Available
Chemical FormulaC37H48O6
Average Mass588.7734 Da
Monoisotopic Mass588.34509 Da
IUPAC Name(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one
Traditional Name(5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]furan-2-one
CAS Registry Number120416-68-4
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\C2(O)C(C)(C)CC(O)CC2(C)O)=C1
InChI Identifier
InChI=1S/C37H48O6/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)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+
InChI KeyNKLWCOIOKXMOKC-FSEXIHCTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mytilus edulisFooDB
Chemical Taxonomy
Description 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
    • 

  • Cyclofarsesane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Cyclohexanol
    • 

  • Cyclitol or derivatives
    • 

  • 2-furanone
    • 

  • Cyclic alcohol
    • 

  • Dihydrofuran
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary alcohol
    • 

  • Enol ester
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen 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
logP5.8ALOGPS
logP4.71ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)12.9ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity180.91 m³·mol⁻¹ChemAxon
Polarizability69.28 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0036842  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015793  
KNApSAcK IDC00023164  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752063  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References