methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
| Internal ID | 6429f2ab-2b5d-4bbc-8111-68eb99e2e277 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C2C(C(OC2C(=O)OC)OC1=O)C3(CCC4C3C(=C)CCCC4(C)C)C |
| SMILES (Isomeric) | CC(=O)OC1C2C(C(OC2C(=O)OC)OC1=O)C3(CCC4C3C(=C)CCCC4(C)C)C |
| InChI | InChI=1S/C24H34O7/c1-12-8-7-10-23(3,4)14-9-11-24(5,16(12)14)17-15-18(20(26)28-6)30-22(17)31-21(27)19(15)29-13(2)25/h14-19,22H,1,7-11H2,2-6H3 |
| InChI Key | OSCWWLKPYDISKR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/def471c0-85b7-11ee-a367-5f57ab3f0963.jpg "2D Structure of methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.33% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.53% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.52% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.93% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.77% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.55% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.93% | 99.23% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.80% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.05% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.04% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.60% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.54% | 96.43% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.58% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.57% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.55% | 97.50% |
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.
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| There are no matching plants. |
| PubChem | 162944785 |
| LOTUS | LTS0096444 |
| wikiData | Q105198794 |