(2S)-2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]propanoic acid
| Internal ID | 0cd91c75-2904-4d24-9087-0b1fe7ea5f2e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (2S)-2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]propanoic acid |
| SMILES (Canonical) | CC1CC(=O)C=C2C1(CC(CC2)C(C)C(=O)O)C |
| SMILES (Isomeric) | C[C@H]1CC(=O)C=C2[C@@]1(C[C@@H](CC2)[C@H](C)C(=O)O)C |
| InChI | InChI=1S/C15H22O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9-11H,4-6,8H2,1-3H3,(H,17,18)/t9-,10-,11+,15+/m0/s1 |
| InChI Key | JWULPNCJZFZMRW-KIGUWFBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2r8s8ar-88a-dimethyl-6-oxo-123478-hexahydronaphthalen-2-ylpropanoic-acid.jpg "2D Structure of (2S)-2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]propanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.70% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.60% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.37% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.98% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.14% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.04% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.48% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.77% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.04% | 99.23% |
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.
| Pluchea sericea |
| PubChem | 163016502 |
| LOTUS | LTS0187810 |
| wikiData | Q105136372 |