[(3S,4aS,6aR,10aR,10bS)-4a,7,7,10a-tetramethyl-3-[(2S)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]methyl acetate
| Internal ID | 4f66fbe3-2365-4139-9800-6b042251956a |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(3S,4aS,6aR,10aR,10bS)-4a,7,7,10a-tetramethyl-3-[(2S)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC2C3(CCCC(C3CCC2(O1)C)(C)C)C)C4CO4 |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CC[C@H]2[C@@]3(CCCC([C@H]3CC[C@@]2(O1)C)(C)C)C)[C@@H]4CO4 |
| InChI | InChI=1S/C22H36O4/c1-15(23)25-14-22(18-13-24-18)12-8-17-20(4)10-6-9-19(2,3)16(20)7-11-21(17,5)26-22/h16-18H,6-14H2,1-5H3/t16-,17+,18+,20-,21+,22+/m1/s1 |
| InChI Key | QLFSWDVLYHGOBQ-NWUMPJBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 48.10 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(3S,4aS,6aR,10aR,10bS)-4a,7,7,10a-tetramethyl-3-[(2S)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e220ea00-8566-11ee-8f7a-1b0916a28601.jpg "2D Structure of [(3S,4aS,6aR,10aR,10bS)-4a,7,7,10a-tetramethyl-3-[(2S)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.68% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.91% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.37% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.78% | 91.19% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.68% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.52% | 91.65% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.52% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.63% | 96.38% |
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.
| Picradeniopsis multiflora |
| PubChem | 162929557 |
| LOTUS | LTS0130297 |
| wikiData | Q105223556 |