(1R,4R,8S,9R,10R,12R)-9-hydroxy-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione
| Internal ID | 2be91afa-9844-41ae-a90f-34a759aa4234 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1R,4R,8S,9R,10R,12R)-9-hydroxy-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione |
| SMILES (Canonical) | CC1CC2C3C(C1(CCC4=CC(OC4=O)OC)O)(CCC(=O)C3(C(=O)O2)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@H]3[C@@]([C@]1(CCC4=C[C@H](OC4=O)OC)O)(CCC(=O)[C@@]3(C(=O)O2)C)C |
| InChI | InChI=1S/C21H28O7/c1-11-9-13-16-19(2,7-6-14(22)20(16,3)18(24)27-13)21(11,25)8-5-12-10-15(26-4)28-17(12)23/h10-11,13,15-16,25H,5-9H2,1-4H3/t11-,13-,15+,16-,19+,20+,21-/m1/s1 |
| InChI Key | LSTFFAPLZIYYPK-PPGAJMFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O7 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1R,4R,8S,9R,10R,12R)-9-hydroxy-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7b1290a0-8611-11ee-b999-ad73cadc4e63.jpg "2D Structure of (1R,4R,8S,9R,10R,12R)-9-hydroxy-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.41% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.54% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.99% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.89% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.86% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.76% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.78% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.20% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.26% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.09% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.12% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.62% | 92.62% |
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.
| Marrubium thessalum |
| PubChem | 163026251 |
| LOTUS | LTS0200715 |
| wikiData | Q105156751 |