(3S,3aR,4S,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-4,7-dihydroxy-3,10-dimethyl-6-methylenecyclodeca[b]furan-2(3H)-one
| Internal ID | deb078a7-fa8a-4886-8f01-7ad4782768ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3S,3aR,4S,7R,10E,11aR)-4,7-dihydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one |
| SMILES (Canonical) | CC1C2C(CC(=C)C(CCC(=CC2OC1=O)C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H](CC/C(=C/[C@H]2OC1=O)/C)O)O |
| InChI | InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10-14,16-17H,2,4-5,7H2,1,3H3/b8-6+/t10-,11+,12-,13+,14+/m0/s1 |
| InChI Key | GRUOWKYRKACQKC-JKMWFJKESA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.90 |
| (3S,3aR,4S,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-4,7-dihydroxy-3,10-dimethyl-6-methylenecyclodeca[b]furan-2(3H)-one |
| 97534-15-1 |
![2D Structure of (3S,3aR,4S,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-4,7-dihydroxy-3,10-dimethyl-6-methylenecyclodeca[b]furan-2(3H)-one](https://plantaedb.com/storage/docs/compounds/2023/11/68ac39c0-8570-11ee-bac1-7180df4c5f4b.jpg "2D Structure of (3S,3aR,4S,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-4,7-dihydroxy-3,10-dimethyl-6-methylenecyclodeca[b]furan-2(3H)-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.63% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.71% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.01% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.58% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.60% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.93% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.78% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.13% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.78% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.44% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.54% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.08% | 86.33% |
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.
| Achillea atrata |
| Seriphidium fragrans |
| Seriphidium gypsaceum |
| Seriphidium herba-alba |
| PubChem | 14335245 |
| LOTUS | LTS0071704 |
| wikiData | Q105016560 |