2-Methyl-, (dodecahydro-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxoazuleno[4,5-b]furan-6-yl)methyl ester, [3as-(3aalpha,6beta,6aalpha,9abeta,9balpha)]-propanoic acid
| Internal ID | 95328372-a9d9-4d16-bf1b-0a21b47ec567 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O6/c1-10(2)16(21)24-9-12-5-6-13-11(3)17(22)25-15(13)18(4)14(20)7-8-19(12,18)23/h10,12-13,15,23H,3,5-9H2,1-2,4H3/t12-,13+,15-,18+,19-/m1/s1 |
| InChI Key | JZSKRTQUAPZFGL-LFDVIUNVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-, (dodecahydro-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxoazuleno[4,5-b]furan-6-yl)methyl ester, [3as-(3aalpha,6beta,6aalpha,9abeta,9balpha)]-propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1a70c6a0-857d-11ee-890f-c9a938b69c10.jpg "2D Structure of 2-Methyl-, (dodecahydro-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxoazuleno[4,5-b]furan-6-yl)methyl ester, [3as-(3aalpha,6beta,6aalpha,9abeta,9balpha)]-propanoic acid")
| 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 | 99.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.34% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.45% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.09% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.47% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.16% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.72% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.47% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.51% | 93.04% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.59% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.56% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.46% | 82.69% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.17% | 97.78% |
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.
| Parthenium hysterophorus |
| Parthenium integrifolium |
| PubChem | 162892265 |
| LOTUS | LTS0224274 |
| wikiData | Q105137565 |