4-amino-3-hydroxy-4-oxo-2-[[2,10,12-trimethyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]butanoic acid
| Internal ID | 11997094-9361-4304-8e04-33e595c008e3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 4-amino-3-hydroxy-4-oxo-2-[[2,10,12-trimethyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]butanoic acid |
| SMILES (Canonical) | CC1C(N=C(O1)C=CC2=CC=CN2)C=C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C(C(=O)N)O)C(=O)O |
| SMILES (Isomeric) | CC1C(N=C(O1)C=CC2=CC=CN2)C=C(C)C=C(C)C=CC=CC=CC=C(C)C(=O)NC(C(C(=O)N)O)C(=O)O |
| InChI | InChI=1S/C30H36N4O6/c1-19(17-20(2)18-24-22(4)40-25(33-24)15-14-23-13-10-16-32-23)11-8-6-5-7-9-12-21(3)29(37)34-26(30(38)39)27(35)28(31)36/h5-18,22,24,26-27,32,35H,1-4H3,(H2,31,36)(H,34,37)(H,38,39) |
| InChI Key | ZMCUTJOWWLFLCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36N4O6 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.26348488 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 4-amino-3-hydroxy-4-oxo-2-[[2,10,12-trimethyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f3832c20-860c-11ee-8765-fb1b5351ff54.jpg "2D Structure of 4-amino-3-hydroxy-4-oxo-2-[[2,10,12-trimethyl-13-[5-methyl-2-[2-(1H-pyrrol-2-yl)ethenyl]-4,5-dihydro-1,3-oxazol-4-yl]trideca-2,4,6,8,10,12-hexaenoyl]amino]butanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.12% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.40% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.42% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.50% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.97% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.66% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.50% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.91% | 93.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.78% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.60% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
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.
| Hexalobus crispiflorus |
| Isolona congolana |
| PubChem | 163053119 |
| LOTUS | LTS0069141 |
| wikiData | Q104944509 |