(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one
| Internal ID | 5106176f-24fb-4302-92a9-c21adf67ea44 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one |
| SMILES (Canonical) | CC1CCCC2C1C(=O)OC=C2C |
| SMILES (Isomeric) | C[C@H]1CCC[C@@H]2[C@@H]1C(=O)OC=C2C |
| InChI | InChI=1S/C11H16O2/c1-7-4-3-5-9-8(2)6-13-11(12)10(7)9/h6-7,9-10H,3-5H2,1-2H3/t7-,9-,10+/m0/s1 |
| InChI Key | IUFQXXXVUIYVOZ-UJNFCWOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16O2 |
| Molecular Weight | 180.24 g/mol |
| Exact Mass | 180.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.40 |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 92.38% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.86% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.23% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.07% | 92.50% |
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.
| Nepeta nuda |
| PubChem | 163029229 |
| LOTUS | LTS0043874 |
| wikiData | Q105120539 |