[(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | b98eb5e0-df09-4f7f-ac8a-0bb7473a0dc6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2CC(=CCCC(=CC3C2C(=C)C(=O)O3)C)COC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@](O1)(C)C(=O)O[C@@H]2C/C(=C/CC/C(=C/[C@@H]3[C@@H]2C(=C)C(=O)O3)/C)/COC(=O)C |
| InChI | InChI=1S/C22H28O7/c1-12-7-6-8-16(11-26-15(4)23)10-18(28-21(25)22(5)14(3)29-22)19-13(2)20(24)27-17(19)9-12/h8-9,14,17-19H,2,6-7,10-11H2,1,3-5H3/b12-9+,16-8-/t14-,17-,18-,19+,22+/m1/s1 |
| InChI Key | LEXWUGMNKNPDEI-QKKPNNJQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6186b180-8484-11ee-82f5-cf40447f25fc.jpg "2D Structure of [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.31% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.60% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.77% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.35% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.94% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.94% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.18% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.54% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.93% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.59% | 97.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.49% | 96.39% |
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.
| Gonzalezia hypargyrea |
| PubChem | 162989533 |
| LOTUS | LTS0056076 |
| wikiData | Q105150873 |