Petasitin
PubChem CID: 12314130
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| Compound Synonyms | Petasitin, CHEBI:191505, [7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | Constituent of Petasites japonicus (sweet coltsfoot). Petasitin is found in giant butterbur and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.6 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C20H28O4 |
| Inchi Key | ITHGBLBTVGSKLJ-KPKJPENVSA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | Petasitin, 7-(2-Hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4,6,8a-hexahydronaphthalen-2-yl (2E)-2-methylbut-2-enoic acid |
| Compound Name | Petasitin |
| Kingdom | Organic compounds |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+ |
| Smiles | C/C=C(\C)/C(=O)OC1CCC2=CC(=O)C(=CC2(C1C)C)C(C)(C)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:fooddb_chem_all