(3aS,5aR,6R,8aR)-6-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
| Internal ID | 7d20226f-68f4-49c7-a0bf-bfeb1e03eef7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3aS,5aR,6R,8aR)-6-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3(C2=CC(=O)O3)OC)C)C(C)C |
| SMILES (Isomeric) | CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)O3)OC)C)C(C)C |
| InChI | InChI=1S/C23H36O3/c1-7-17(15(2)3)9-8-16(4)18-10-11-19-20-14-21(24)26-23(20,25-6)13-12-22(18,19)5/h8-9,14-19H,7,10-13H2,1-6H3/b9-8+/t16-,17+,18-,19+,22-,23+/m1/s1 |
| InChI Key | NXGGSWGPPXFCIU-FZHBMWNWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H36O3 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (3aS,5aR,6R,8aR)-6-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0e382120-8743-11ee-90df-37e9b92f47c8.jpg "2D Structure of (3aS,5aR,6R,8aR)-6-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one")
| 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 | 98.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.63% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.27% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.87% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.21% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.89% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.44% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.31% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.94% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.85% | 90.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.25% | 99.18% |
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.
| There are no matching plants. |
| PubChem | 14584694 |
| LOTUS | LTS0232962 |
| wikiData | Q105187164 |