methyl 2-[(2R,4aR,8aS)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
| Internal ID | d5e7579b-e6ad-40b9-8576-6dc49b87e7a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | methyl 2-[(2R,4aR,8aS)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate |
| SMILES (Canonical) | CC12CCCC(=C)C1(CC(CC2)C(=C)C(=O)OC)OO |
| SMILES (Isomeric) | C[C@]12CCCC(=C)[C@]1(C[C@@H](CC2)C(=C)C(=O)OC)OO |
| InChI | InChI=1S/C16H24O4/c1-11-6-5-8-15(3)9-7-13(10-16(11,15)20-18)12(2)14(17)19-4/h13,18H,1-2,5-10H2,3-4H3/t13-,15-,16+/m1/s1 |
| InChI Key | XSFRJTINOXLAHU-BMFZPTHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O4 |
| Molecular Weight | 280.36 g/mol |
| Exact Mass | 280.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(2R,4aR,8aS)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7651ca30-8593-11ee-9cf6-ef974062669d.jpg "2D Structure of methyl 2-[(2R,4aR,8aS)-8a-hydroperoxy-4a-methyl-8-methylidene-2,3,4,5,6,7-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.65% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.68% | 91.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.78% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.57% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.33% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.04% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.03% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.81% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.39% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
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.
| Arisarum vulgare |
| Ursinia eckloniana |
| PubChem | 162856359 |
| LOTUS | LTS0038929 |
| wikiData | Q22829186 |