[(1'R,2R,2'S,3'S,6'R,7'S,11'S)-11'-acetyloxy-2',6',7'-trimethylspiro[oxirane-2,10'-tricyclo[5.3.1.02,6]undecane]-3'-yl] acetate
| Internal ID | d5c51764-d897-4125-b5a4-f6c703c59e3e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(1'R,2R,2'S,3'S,6'R,7'S,11'S)-11'-acetyloxy-2',6',7'-trimethylspiro[oxirane-2,10'-tricyclo[5.3.1.02,6]undecane]-3'-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C1(C3C(C2(CCC34CO4)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@@]1([C@@H]3[C@@H]([C@]2(CC[C@]34CO4)C)OC(=O)C)C)C |
| InChI | InChI=1S/C19H28O5/c1-11(20)23-13-6-7-17(4)16(3)8-9-19(10-22-19)14(18(13,17)5)15(16)24-12(2)21/h13-15H,6-10H2,1-5H3/t13-,14-,15-,16+,17+,18-,19-/m0/s1 |
| InChI Key | NULOMFVDECMMAM-GDWHUGQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(1'R,2R,2'S,3'S,6'R,7'S,11'S)-11'-acetyloxy-2',6',7'-trimethylspiro[oxirane-2,10'-tricyclo[5.3.1.02,6]undecane]-3'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5f776ef0-860a-11ee-b899-c78e894664a0.jpg "2D Structure of [(1'R,2R,2'S,3'S,6'R,7'S,11'S)-11'-acetyloxy-2',6',7'-trimethylspiro[oxirane-2,10'-tricyclo[5.3.1.02,6]undecane]-3'-yl] acetate")
| 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 | 96.03% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.83% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.65% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.01% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.53% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.60% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.27% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.39% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.80% | 89.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.68% | 92.62% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.45% | 97.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.87% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.78% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.68% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.40% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
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.
| Gymnomitrion obtusum |
| PubChem | 162925202 |
| LOTUS | LTS0240794 |
| wikiData | Q105185934 |