5-(4-butan-2-yl-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl)penta-2,4-dienoic acid
| Internal ID | adc48f23-f558-4bc0-a908-5752d741f0d2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-(4-butan-2-yl-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O5/c1-6-16(3)25-18(5)26(30)17(4)14-19-13-15(2)11-12-20(19)23(26)24(29)21(31-25)9-7-8-10-22(27)28/h7-11,14,16,19-21,23-25,29-30H,5-6,12-13H2,1-4H3,(H,27,28) |
| InChI Key | RNNQLHOUBURQQV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O5 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 5-(4-butan-2-yl-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl)penta-2,4-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/894ce430-857d-11ee-870c-0348141222ef.jpg "2D Structure of 5-(4-butan-2-yl-1,5a-dihydroxy-6,9-dimethyl-5-methylidene-2,7a,8,11,11a,11b-hexahydro-1H-benzo[i][3]benzoxepin-2-yl)penta-2,4-dienoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.76% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.36% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.16% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.14% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.48% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.81% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.50% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.81% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.28% | 97.21% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.71% | 97.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.53% | 97.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.80% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.99% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163065926 |
| LOTUS | LTS0110687 |
| wikiData | Q104196779 |