NCGC00384788-01_C20H26O7_Butanoic acid, 2-methyl-, (10Z)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-5-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester
| Internal ID | 5c29213d-79fd-46e1-a51d-f729fb5e7cc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2C(C=C(CCC=C(C1O)C=O)CO)OC(=O)C2=C |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2C(C=C(CCC=C(C1O)C=O)CO)OC(=O)C2=C |
| InChI | InChI=1S/C20H26O7/c1-4-11(2)19(24)27-18-16-12(3)20(25)26-15(16)8-13(9-21)6-5-7-14(10-22)17(18)23/h7-8,10-11,15-18,21,23H,3-6,9H2,1-2H3 |
| InChI Key | KZJNKSIORXDWKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of NCGC00384788-01_C20H26O7_Butanoic acid, 2-methyl-, (10Z)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-5-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester](https://plantaedb.com/storage/docs/compounds/2023/11/cf47fed0-8675-11ee-8b71-3979183dfdf4.jpg "2D Structure of NCGC00384788-01_C20H26O7_Butanoic acid, 2-methyl-, (10Z)-6-formyl-2,3,3a,4,5,8,9,11a-octahydro-5-hydroxy-10-(hydroxymethyl)-3-methylene-2-oxocyclodeca[b]furan-4-yl ester")
| 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 | 96.45% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.07% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.85% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.29% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.18% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.86% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.29% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.09% | 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.
| Acanthospermum hispidum |
| Lecocarpus pinnatifidus |
| PubChem | 76401313 |
| LOTUS | LTS0223845 |
| wikiData | Q105148185 |