(3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one
| Internal ID | d48dc4ff-3190-4631-b767-e1343b3129d3 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one |
| SMILES (Canonical) | CC(CCC1=CCC2C(CC1=C)OC(=O)C2=C)O |
| SMILES (Isomeric) | C[C@@H](CCC1=CC[C@H]2[C@@H](CC1=C)OC(=O)C2=C)O |
| InChI | InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,10,13-14,16H,1,3-5,7-8H2,2H3/t10-,13+,14+/m0/s1 |
| InChI Key | MLPBVYOSODQBHS-ZLKJLUDKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3ar8ar-6-3s-3-hydroxybutyl-37-dimethylidene-3a488a-tetrahydrocycloheptabfuran-2-one.jpg "2D Structure of (3aR,8aR)-6-[(3S)-3-hydroxybutyl]-3,7-dimethylidene-3a,4,8,8a-tetrahydrocyclohepta[b]furan-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 | 97.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.34% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.62% | 85.14% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 89.24% | 96.37% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.19% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.30% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.05% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.32% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.68% | 97.79% |
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.
| Geigeria plumosa |
| PubChem | 162842571 |
| LOTUS | LTS0129556 |
| wikiData | Q105166930 |