Pterosin E
PubChem CID: 5320784
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| Compound Synonyms | Pterosin E, CHEMBL3526643, 2,4,6-Trimethyl-3-oxo-5-indanacetic acid, 8CI, 2,3-Dihydro-2,4,6-trimethyl-3-oxo-1H-indene-5-acetic acid, 9CI, 2-(2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of Pteridium aquilinum (bracken fern) leaves. Pterosin E is found in green vegetables and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)acetic acid |
| Nih Violation | False |
| Class | Indanes |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Is Pains | False |
| Subclass | Indanones |
| Molecular Formula | C14H16O3 |
| Inchi Key | UYEZJDNVWNIIKS-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 2,3-Dihydro-2,4,6-trimethyl-3-oxo-1H-indene-5-acetic acid, 9CI, 2,4,6-Trimethyl-3-oxo-5-indanacetic acid, 8CI, BH4, Pterosin E, 2,3-dihydro-2,4,6-Trimethyl-3-oxo-1H-indene-5-acetic acid, 9ci, 2,4,6-Trimethyl-3-oxo-5-indanacetic acid, 8ci, 2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetate |
| Compound Name | Pterosin E |
| Kingdom | Organic compounds |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Inchi | InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16) |
| Smiles | CC1CC2=C(C1=O)C(=C(C(=C2)C)CC(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Indanones |
- 1. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pteridium Esculentum (Plant) Rel Props:Reference: