(4aR,5S,9aR)-9a-[(4aR,5S,7R)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl]-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2-one
| Internal ID | e3e700a9-1897-42c3-8a83-595772244ea4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4aR,5S,9aR)-9a-[(4aR,5S,7R)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl]-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H34O4/c1-16-8-7-9-20-13-30(24(15-29(16,20)6)19(4)27(32)34-30)22-10-17(2)28(5)14-23-18(3)26(31)33-25(23)12-21(28)11-22/h7,9,11-13,16-17,22H,8,10,14-15H2,1-6H3/t16-,17-,22+,28+,29+,30-/m0/s1 |
| InChI Key | ODVJNWGWNQNGDM-BGIJUJJUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H34O4 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (4aR,5S,9aR)-9a-[(4aR,5S,7R)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl]-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/aee1b710-858c-11ee-8b5d-f164c39f855f.jpg "2D Structure of (4aR,5S,9aR)-9a-[(4aR,5S,7R)-3,4a,5-trimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-7-yl]-3,4a,5-trimethyl-5,6-dihydro-4H-benzo[f][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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.70% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.61% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.48% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.75% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.70% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.50% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.86% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.67% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.53% | 82.38% |
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.
| Ligularia platyglossa |
| PubChem | 102521066 |
| LOTUS | LTS0198217 |
| wikiData | Q105190065 |