1,4-Ethano-1H-cyclopent[c]oxepin-8-ol, octahydro-1,3,3,6-tetramethyl-, acetate, (1S,4R,5aR,6R,8R,8aS)-
| Internal ID | 6663cb3c-b3cd-4b63-ae47-0439f35c27e8 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl) acetate |
| SMILES (Canonical) | CC1CC(C2C1CC3CCC2(OC3(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(C2C1CC3CCC2(OC3(C)C)C)OC(=O)C |
| InChI | InChI=1S/C17H28O3/c1-10-8-14(19-11(2)18)15-13(10)9-12-6-7-17(15,5)20-16(12,3)4/h10,12-15H,6-9H2,1-5H3 |
| InChI Key | SXGDMINSYARVTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O3 |
| Molecular Weight | 280.40 g/mol |
| Exact Mass | 280.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.20 |
| .alpha.-Kessyl alcohol, acetate |
| SXGDMINSYARVTP-UHFFFAOYSA-N |
| 4.beta.H,5.beta.,10.beta.H-Guaian-2.beta.-ol, 10,11-epoxy-, acetate |
| 1,4-Ethano-1H-cyclopent[c]oxepin-8-ol, octahydro-1,3,3,6-tetramethyl-, 8-acetate, (1S,4R,5aR,6R,8R,8aS)- |
| 1,4-Ethano-1H-cyclopent[c]oxepin-8-ol, octahydro-1,3,3,6-tetramethyl-, acetate, (1S,4R,5aR,6R,8R,8aS)- |
| 1,4-Ethano-1H-cyclopent[c]oxepin-8-ol, octahydro-1,3,3,6-tetramethyl-, acetate, [1S-(1.alpha.,4.alpha.,5a.beta.,6.alpha.,8.beta.,8a.alpha.)]- |
![2D Structure of 1,4-Ethano-1H-cyclopent[c]oxepin-8-ol, octahydro-1,3,3,6-tetramethyl-, acetate, (1S,4R,5aR,6R,8R,8aS)-](https://plantaedb.com/storage/docs/compounds/2023/11/09e0da30-85d7-11ee-bc26-0d1ceacddc1c.jpg "2D Structure of 1,4-Ethano-1H-cyclopent[c]oxepin-8-ol, octahydro-1,3,3,6-tetramethyl-, acetate, (1S,4R,5aR,6R,8R,8aS)-")
| 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 | 96.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.43% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.08% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.03% | 94.80% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.81% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.78% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.20% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.99% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.53% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.15% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.72% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.14% | 82.69% |
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.
| Heracleum dissectum |
| Valeriana officinalis |
| PubChem | 78407203 |
| LOTUS | LTS0270807 |
| wikiData | Q104253593 |