[(2R,3R)-3-[(2R,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol
| Internal ID | 30f9b4a6-0e4d-47fc-99ed-a5833ef0ccef |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(2R,3R)-3-[(2R,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC(O3)C4(C(O4)CO)CO)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@@H](O3)[C@@]4([C@H](O4)CO)CO)C)(C)C |
| InChI | InChI=1S/C20H34O4/c1-17(2)7-5-8-18(3)13(17)6-9-19(4)14(18)10-15(23-19)20(12-22)16(11-21)24-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14+,15+,16+,18-,19+,20+/m0/s1 |
| InChI Key | XFQYFHPEWOWCKX-VKKXXWNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-3-[(2R,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/f8336720-84cc-11ee-84fe-2fad86f07a5c.jpg "2D Structure of [(2R,3R)-3-[(2R,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methanol")
| 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 | 97.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.91% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.05% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.41% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.38% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.68% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.98% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.89% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.84% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.33% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.65% | 96.21% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.01% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.68% | 95.58% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.82% | 98.46% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.57% | 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.
| Silphium perfoliatum |
| PubChem | 162865512 |
| LOTUS | LTS0198215 |
| wikiData | Q105327204 |