2-{6-[2-(2,4a-Dimethyl-5-methylene-decahydro-naphthalen-1-yl)-ethyl]-6-methyl-[1,2]dioxan-3-yl}-propionic acid
| Internal ID | 1ba29648-a71c-4fec-9773-c7e5972d4cd0 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (2R)-2-[6-[2-[(1S,2R,4aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,17-,18+,19?,20?,22?,23+/m1/s1 |
| InChI Key | VRMMLZKUQZCNHU-HMVYJHHDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H38O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.10 |
| (2r)-2-[6-[2-[(1s,2r,4ar)-2,4a-dimethyl-5-methylene-decalin-1-yl]ethyl]-6-methyl-dioxan-3-yl]propanoic acid |
| 2-{6-[2-(2,4a-Dimethyl-5-methylene-decahydro-naphthalen-1-yl)-ethyl]-6-methyl-[1,2]dioxan-3-yl}-propionic acid |
![2D Structure of 2-{6-[2-(2,4a-Dimethyl-5-methylene-decahydro-naphthalen-1-yl)-ethyl]-6-methyl-[1,2]dioxan-3-yl}-propionic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8b8b4420-8806-11ee-9608-03f9a0580598.jpg "2D Structure of 2-{6-[2-(2,4a-Dimethyl-5-methylene-decahydro-naphthalen-1-yl)-ethyl]-6-methyl-[1,2]dioxan-3-yl}-propionic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.32% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.71% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.06% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.53% | 95.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.95% | 92.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.91% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.77% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.69% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.57% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.49% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 470246 |
| LOTUS | LTS0219675 |
| wikiData | Q105291854 |