(1S,3S,3aR,4R,5R,7aR)-3,4-diethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dienyl]-1,5,7-trimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
| Internal ID | 0852aa89-5e27-4c1f-8f03-ef0313eb6e27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3S,3aR,4R,5R,7aR)-3,4-diethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dienyl]-1,5,7-trimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid |
| SMILES (Canonical) | CCC1C2C(C(C1=O)C)C(=CC(C2(CC)C(=O)O)(C)C=C(CC)C=CC3=CC=CC=C3)C |
| SMILES (Isomeric) | CC[C@H]1[C@H]2[C@H]([C@@H](C1=O)C)C(=C[C@]([C@]2(CC)C(=O)O)(C)/C=C(\CC)/C=C/C3=CC=CC=C3)C |
| InChI | InChI=1S/C29H38O3/c1-7-21(15-16-22-13-11-10-12-14-22)18-28(6)17-19(4)24-20(5)26(30)23(8-2)25(24)29(28,9-3)27(31)32/h10-18,20,23-25H,7-9H2,1-6H3,(H,31,32)/b16-15+,21-18+/t20-,23-,24-,25-,28+,29-/m0/s1 |
| InChI Key | YQYZAJNASHEVJA-BADBZTHHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H38O3 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (1S,3S,3aR,4R,5R,7aR)-3,4-diethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dienyl]-1,5,7-trimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9f7471c0-85a4-11ee-9300-7f31bccda685.jpg "2D Structure of (1S,3S,3aR,4R,5R,7aR)-3,4-diethyl-5-[(1E,3E)-2-ethyl-4-phenylbuta-1,3-dienyl]-1,5,7-trimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.24% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.54% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.51% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.28% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.87% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.61% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.52% | 97.21% |
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.
| There are no matching plants. |
| PubChem | 22833144 |
| LOTUS | LTS0133898 |
| wikiData | Q105352662 |