3-[5,10,14-Trimethyl-6-(2-methyloxiran-2-yl)-2,3,8-trioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid
| Internal ID | 27b28984-9cab-4cc0-8c20-66054eeeb45b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[5,10,14-trimethyl-6-(2-methyloxiran-2-yl)-2,3,8-trioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid |
| SMILES (Canonical) | CCC(=O)CCC1(C2CCC3(C2(CO1)C(=O)C(=O)C4=C3C(=O)CC(C4(C)CCC(=O)O)C5(CO5)C)C)C |
| SMILES (Isomeric) | CCC(=O)CCC1(C2CCC3(C2(CO1)C(=O)C(=O)C4=C3C(=O)CC(C4(C)CCC(=O)O)C5(CO5)C)C)C |
| InChI | InChI=1S/C29H38O8/c1-6-16(30)7-12-27(4)18-8-11-26(3)21-17(31)13-19(28(5)14-36-28)25(2,10-9-20(32)33)22(21)23(34)24(35)29(18,26)15-37-27/h18-19H,6-15H2,1-5H3,(H,32,33) |
| InChI Key | ASUPBUQSWCPYPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 3-[5,10,14-Trimethyl-6-(2-methyloxiran-2-yl)-2,3,8-trioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5b357860-8511-11ee-bca1-c397e53d1fd3.jpg "2D Structure of 3-[5,10,14-Trimethyl-6-(2-methyloxiran-2-yl)-2,3,8-trioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.01,13.04,9]hexadec-4(9)-en-5-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.86% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.43% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.77% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.82% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.24% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.80% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.60% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.91% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.46% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.29% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.97% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.68% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.36% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.45% | 92.94% |
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 | 163057066 |
| LOTUS | LTS0061122 |
| wikiData | Q103816396 |