[(1S,2R,4aR,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate
| Internal ID | ab1eae96-86e7-44d1-b156-1671cc17a51e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1S,2R,4aR,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31ClO6/c1-11(21)19(5,25)16(23)27-15-7-8-18(4)10-13(22)12(17(2,3)24)9-14(18)20(15,6)26/h9,11,14-15,24-26H,7-8,10H2,1-6H3/t11-,14+,15+,18+,19-,20-/m0/s1 |
| InChI Key | OWLMTGQNBXLNSO-RGQBNRBVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H31ClO6 |
| Molecular Weight | 402.90 g/mol |
| Exact Mass | 402.1809164 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4aR,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b5945340-84c8-11ee-9715-659f0c31139a.jpg "2D Structure of [(1S,2R,4aR,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (2R,3S)-3-chloro-2-hydroxy-2-methylbutanoate")
| 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 | 99.56% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.99% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.73% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.33% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.58% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.04% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.72% | 94.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.47% | 94.97% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.04% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.81% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.60% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.12% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.43% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.52% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.26% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.72% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 80.59% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.04% | 100.00% |
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 odorata |
| PubChem | 163013079 |
| LOTUS | LTS0092503 |
| wikiData | Q105202080 |