(3R,3aR,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
| Internal ID | 0f0383b8-29b5-49ce-9578-0cecc4cba837 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (3R,3aR,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one |
| SMILES (Canonical) | CC1CCC2C(C(=O)OC2C1)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@H](C(=O)O[C@H]2C1)C |
| InChI | InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-9H,3-5H2,1-2H3/t6-,7-,8-,9+/m1/s1 |
| InChI Key | FGDINYRLQOKVQS-BGZDPUMWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.54% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.26% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.36% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.10% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Mentha × piperita |
| PubChem | 14344495 |
| LOTUS | LTS0207994 |
| wikiData | Q104994832 |