methyl (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2a,2b,4,5,6,7-hexahydrocyclobuta[a]indene-7a-carboxylate
| Internal ID | 12767ad1-7372-43a1-b8e5-8212a6c0515a |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | methyl (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2a,2b,4,5,6,7-hexahydrocyclobuta[a]indene-7a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O4/c1-14-4-10-21(23)13-20(18(22)24-3)9-6-16(20)17(21)19(14,2)8-5-15-7-11-25-12-15/h6-7,9,11-12,14,16-17,23H,4-5,8,10,13H2,1-3H3/t14-,16+,17-,19+,20+,21-/m1/s1 |
| InChI Key | DIESKYKUAGQRNF-SJFAIZGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O4 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of methyl (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2a,2b,4,5,6,7-hexahydrocyclobuta[a]indene-7a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8f9e2e00-860a-11ee-aff3-8d25cdd1fa7a.jpg "2D Structure of methyl (2aS,2bR,3S,4R,6aR,7aR)-3-[2-(furan-3-yl)ethyl]-6a-hydroxy-3,4-dimethyl-2a,2b,4,5,6,7-hexahydrocyclobuta[a]indene-7a-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.65% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.12% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.59% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.88% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.62% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.69% | 93.67% |
| CHEMBL5028 | O14672 | ADAM10 | 81.65% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.01% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.80% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.78% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.27% | 95.56% |
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.
| Nidorella ivifolia |
| PubChem | 162984895 |
| LOTUS | LTS0085378 |
| wikiData | Q104981205 |