2-Pentenoic acid, 3-methyl-, octahydro-1-(1-hydroxyethyl)-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1alpha(S*),3abeta,5beta(E),7alpha,7aalpha]]-
| Internal ID | b066fff8-dffc-45d0-a9da-e7e9efdf0210 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate |
| SMILES (Canonical) | CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)O)C(C)C)C |
| SMILES (Isomeric) | CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](C)O)C(C)C)/C |
| InChI | InChI=1S/C21H32O4/c1-7-12(4)8-19(24)25-18-10-15(11(2)3)21-16(13(18)5)9-17(23)20(21)14(6)22/h8,11,14-16,18,20-22H,5,7,9-10H2,1-4,6H3/b12-8+/t14-,15+,16+,18-,20+,21+/m1/s1 |
| InChI Key | AIZCSTFUIXPHFD-OCHUNZHGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.10 |
| 147742-07-2 |
| 2-Pentenoic acid, 3-methyl-, octahydro-1-(1-hydroxyethyl)-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1alpha(S*),3abeta,5beta(E),7alpha,7aalpha]]- |
![2D Structure of 2-Pentenoic acid, 3-methyl-, octahydro-1-(1-hydroxyethyl)-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1alpha(S*),3abeta,5beta(E),7alpha,7aalpha]]-](https://plantaedb.com/storage/docs/compounds/2023/11/76fec790-86b0-11ee-bc06-4b594137a3f5.jpg "2D Structure of 2-Pentenoic acid, 3-methyl-, octahydro-1-(1-hydroxyethyl)-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1alpha(S*),3abeta,5beta(E),7alpha,7aalpha]]-")
| 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 | 96.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.36% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.33% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.22% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.39% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.20% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.38% | 97.21% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.33% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.02% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.46% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.34% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.00% | 83.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.65% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.08% | 93.56% |
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 | 101641864 |
| LOTUS | LTS0088064 |
| wikiData | Q104913048 |