9b-[2-(Furan-3-yl)-2-oxoethyl]-6,7-dihydroxy-5a,6-dimethyl-1,3a,4,5,7,8,9,9a-octahydrobenzo[e][2]benzofuran-3-one
| Internal ID | 86dbc6ca-a1bf-4a53-8766-71c319ef619c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 9b-[2-(furan-3-yl)-2-oxoethyl]-6,7-dihydroxy-5a,6-dimethyl-1,3a,4,5,7,8,9,9a-octahydrobenzo[e][2]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O6/c1-18-7-5-13-17(23)26-11-20(13,9-14(21)12-6-8-25-10-12)15(18)3-4-16(22)19(18,2)24/h6,8,10,13,15-16,22,24H,3-5,7,9,11H2,1-2H3 |
| InChI Key | MTADPZAIZBIGSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 97.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 9b-[2-(Furan-3-yl)-2-oxoethyl]-6,7-dihydroxy-5a,6-dimethyl-1,3a,4,5,7,8,9,9a-octahydrobenzo[e][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1a4af260-86c1-11ee-89b7-c3af4ace720a.jpg "2D Structure of 9b-[2-(Furan-3-yl)-2-oxoethyl]-6,7-dihydroxy-5a,6-dimethyl-1,3a,4,5,7,8,9,9a-octahydrobenzo[e][2]benzofuran-3-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.76% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.31% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.57% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.04% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.62% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.38% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.53% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.80% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.45% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.10% | 96.77% |
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.
| Croton insularis |
| PubChem | 163035215 |
| LOTUS | LTS0053034 |
| wikiData | Q105171560 |