Theaspirone A
PubChem CID: 5321925
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| Compound Synonyms | Theaspirone A, Theaspirone, SCHEMBL11717026, AXQMCYYCOKLZPP-UHFFFAOYSA-N, CHEBI:182980, 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Theaspirone a is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Theaspirone a is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Theaspirone a can be found in tea, which makes theaspirone a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | 1.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXQMCYYCOKLZPP-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one, 9CI, 6,9-Epoxy-4-megastigmen-3-one, Theaspirone A, Theaspirone B |
| Compound Name | Theaspirone A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.2717661999999996 |
| Inchi | InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 |
| Smiles | CC1CCC2(O1)C(=CC(=O)CC2(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyclohexenones |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all