5-(2-But-2-en-2-yl-4a-hydroxy-3,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)penta-2,4-dienoic acid
| Internal ID | 750f3347-c22f-47d2-af62-69078fb9984b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 5-(2-but-2-en-2-yl-4a-hydroxy-3,8-dimethyl-4-oxo-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)penta-2,4-dienoic acid |
| SMILES (Canonical) | CC=C(C)C1C(C(=O)C2(CCCC(C2C1C=CC=CC(=O)O)C)O)C |
| SMILES (Isomeric) | CC=C(C)C1C(C(=O)C2(CCCC(C2C1C=CC=CC(=O)O)C)O)C |
| InChI | InChI=1S/C21H30O4/c1-5-13(2)18-15(4)20(24)21(25)12-8-9-14(3)19(21)16(18)10-6-7-11-17(22)23/h5-7,10-11,14-16,18-19,25H,8-9,12H2,1-4H3,(H,22,23) |
| InChI Key | ZXYZBGMCPBTWIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.83% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.58% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.43% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.28% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.97% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.30% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.14% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.81% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.21% | 96.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.15% | 99.29% |
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 | 163027383 |
| LOTUS | LTS0206080 |
| wikiData | Q105385943 |