2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
| Internal ID | 1ea87a98-18d5-43c3-925a-ca34687ab050 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | CCCCC(C)C(C(CC(C)CC(CCCCCCC(CN)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(CCCCCCC(CN)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O |
| InChI | InChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46) |
| InChI Key | LTKGSCNZLUASHU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H57NO14 |
| Molecular Weight | 691.80 g/mol |
| Exact Mass | 691.37790549 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b9547c30-876f-11ee-a9f2-157dfbd0f71f.jpg "2D Structure of 2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-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 | 99.06% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.76% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.18% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.80% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.07% | 96.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.50% | 99.35% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.38% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.08% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.56% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.92% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.62% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.26% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.25% | 98.03% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.21% | 94.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.06% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.41% | 97.06% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.83% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.69% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.57% | 90.71% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.41% | 87.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.14% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.56% | 90.20% |
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 | 10794752 |
| LOTUS | LTS0083604 |
| wikiData | Q77565174 |