Crocacin
| Internal ID | ae45b86f-6fe4-4e69-b9f7-e73bf160110f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | methyl 2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H42N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-21,24-25,27,31H,8,22H2,1-6H3,(H,32,35)(H,33,34)/b15-11-,17-16+,19-18+,20-12-,23-21+ |
| InChI Key | XHTUDGVBJDVOEZ-WKRSYQPHSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C31H42N2O6 |
| Molecular Weight | 538.70 g/mol |
| Exact Mass | 538.30428706 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 4.90 |
| methyl 2-[[(2Z,5Z)-6-[[(2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetate |
| methyl 2-(((2Z,5Z)-6-(((2E,4E,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl)amino)hexa-2,5-dienoyl)amino)acetate |
| RefChem:128493 |
| SCHEMBL29751960 |
| CHEBI:218828 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.74% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.37% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.62% | 93.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.59% | 89.67% |
| CHEMBL5028 | O14672 | ADAM10 | 87.23% | 97.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.68% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.58% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.24% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.05% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.37% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.58% | 89.44% |
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 | 10324960 |
| LOTUS | LTS0121238 |
| wikiData | Q77502233 |