2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
| Internal ID | 4d352af9-5caa-4c0c-b1d6-0e2a164b1651 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | CCCCC(C)C(C(CC(C)CC(CCCCCC(C(CN)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O |
| SMILES (Isomeric) | CCCCC(C)C(C(CC(C)CC(CCCCCC(C(CN)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O |
| InChI | InChI=1S/C33H57NO15/c1-4-5-9-20(3)31(49-30(43)17-22(33(46)47)15-28(40)41)26(48-29(42)16-21(32(44)45)14-27(38)39)13-19(2)12-23(35)10-7-6-8-11-24(36)25(37)18-34/h19-26,31,35-37H,4-18,34H2,1-3H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47) |
| InChI Key | NEDXQMNVABJYOE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H57NO15 |
| Molecular Weight | 707.80 g/mol |
| Exact Mass | 707.37282011 g/mol |
| Topological Polar Surface Area (TPSA) | 289.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0f2bac70-8670-11ee-a5d6-5d798b951f68.jpg "2D Structure of 2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic 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 | 99.45% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.33% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.84% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.26% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.39% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.46% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.28% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.69% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.67% | 92.86% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.32% | 93.31% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.02% | 94.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.53% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.30% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.93% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.80% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.54% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.91% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.79% | 96.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.59% | 97.06% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.39% | 87.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.69% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.38% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.32% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.03% | 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.
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| There are no matching plants. |
| PubChem | 10794886 |
| LOTUS | LTS0136925 |
| wikiData | Q104172389 |