2-Butenoic acid, 3-methyl-, 1-[1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1I+/-(S*),3aI(2),5I(2),7I+/-,7aI+/-]]-
| Internal ID | 93a318c9-6d87-4d40-bbea-9250d1c8f36b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3aR,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h8,12,14,16-17,19,21-22H,5,9-10H2,1-4,6-7H3/t14-,16+,17+,19-,21+,22+/m1/s1 |
| InChI Key | VUQPPZBQPRNJCH-VJTSRSJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.70 |
| 147742-09-4 |
| 2-Butenoic acid, 3-methyl-, 1-[1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1alpha(S*),3abeta,5beta,7alpha,7aalpha]]- |
![2D Structure of 2-Butenoic acid, 3-methyl-, 1-[1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1I+/-(S*),3aI(2),5I(2),7I+/-,7aI+/-]]-](https://plantaedb.com/storage/docs/compounds/2023/11/703240b0-8686-11ee-8ca8-fd8b7f46b745.jpg "2D Structure of 2-Butenoic acid, 3-methyl-, 1-[1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1I+/-(S*),3aI(2),5I(2),7I+/-,7aI+/-]]-")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.75% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.16% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.45% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.20% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.90% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.06% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.68% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.59% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.44% | 85.14% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.01% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
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.
| Tussilago farfara |
| PubChem | 101641866 |
| LOTUS | LTS0083506 |
| wikiData | Q105297374 |