methyl 2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
| Internal ID | 40bef1da-25da-4d5f-a10e-c5fedf880dac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | methyl 2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate |
| SMILES (Canonical) | CC12CCC=C(C1CC(CC2)C(=C)C(=O)OC)CO |
| SMILES (Isomeric) | C[C@]12CCC=C([C@@H]1C[C@@H](CC2)C(=C)C(=O)OC)CO |
| InChI | InChI=1S/C16H24O3/c1-11(15(18)19-3)12-6-8-16(2)7-4-5-13(10-17)14(16)9-12/h5,12,14,17H,1,4,6-10H2,2-3H3/t12-,14+,16-/m1/s1 |
| InChI Key | HAGXVVCJLUEXCT-IVMMDQJWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/18f63100-8436-11ee-9724-992b6ea38bc5.jpg "2D Structure of methyl 2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoate")
| 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 | 98.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.44% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.60% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.58% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.97% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.60% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.31% | 97.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.30% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.81% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.21% | 98.95% |
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.
| Cassinia uncata |
| PubChem | 14707118 |
| LOTUS | LTS0276490 |
| wikiData | Q105024879 |