AK-Toxin II
| Internal ID | 8277abeb-dd22-4cf0-a7a2-46003863f979 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | (2E,4Z,6E,8R)-8-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-8-[(2S)-2-methyloxiran-2-yl]octa-2,4,6-trienoic acid |
| SMILES (Canonical) | CC(=O)NC(CC1=CC=CC=C1)C(=O)OC(C=CC=CC=CC(=O)O)C2(CO2)C |
| SMILES (Isomeric) | CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O[C@H](/C=C/C=C\C=C\C(=O)O)[C@@]2(CO2)C |
| InChI | InChI=1S/C22H25NO6/c1-16(24)23-18(14-17-10-6-5-7-11-17)21(27)29-19(22(2)15-28-22)12-8-3-4-9-13-20(25)26/h3-13,18-19H,14-15H2,1-2H3,(H,23,24)(H,25,26)/b4-3-,12-8+,13-9+/t18-,19+,22-/m0/s1 |
| InChI Key | UKDOGRQIIQQZBO-ARSRSNJNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H25NO6 |
| Molecular Weight | 399.40 g/mol |
| Exact Mass | 399.16818752 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.50 |
| 85146-10-7 |
| (R,2E,4Z,6E)-8-((acetyl-L-phenylalanyl)oxy)-8-((S)-2-methyloxiran-2-yl)octa-2,4,6-trienoic acid |
| L-Phenylalanine, N-acetyl-, 7-carboxy-1-(2-methyloxiranyl)-2,4,6-heptatrienyl ester, (2S-(2R*(1S*,2E,4Z,6E)))- |
| (2E,4Z,6E,8R)-8-[(2S)-2-acetamido-3-phenylpropanoyl]oxy-8-[(2S)-2-methyloxiran-2-yl]octa-2,4,6-trienoic 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 | 99.24% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.30% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.53% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.88% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.20% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.13% | 94.73% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.71% | 97.64% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.87% | 91.19% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.73% | 89.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.34% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.13% | 94.23% |
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.
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| There are no matching plants. |
| PubChem | 6441970 |
| LOTUS | LTS0128962 |
| wikiData | Q105274458 |