2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
| Internal ID | 45a4e8e5-e46f-446a-8e9e-70f6f44c1a8b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Fumonisins |
| IUPAC Name | 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | CCCCC(C)C(C(CC(C)CCCCCCC(C(C(C(C)N)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)CCCCCCC(C(C(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O |
| InChI | InChI=1S/C34H59NO15/c1-5-6-12-20(3)32(50-29(42)18-23(34(47)48)16-27(39)40)25(49-28(41)17-22(33(45)46)15-26(37)38)14-19(2)11-9-7-8-10-13-24(36)31(44)30(43)21(4)35/h19-25,30-32,36,43-44H,5-18,35H2,1-4H3,(H,37,38)(H,39,40)(H,45,46)(H,47,48) |
| InChI Key | WQXBMSIHHKRGPX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H59NO15 |
| Molecular Weight | 721.80 g/mol |
| Exact Mass | 721.38847018 g/mol |
| Topological Polar Surface Area (TPSA) | 289.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of 2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2185d5a0-8355-11ee-992e-df2a065b3766.jpg "2D Structure of 2-[2-[19-Amino-6-(3,4-dicarboxybutanoyloxy)-16,17,18-trihydroxy-5,9-dimethylicosan-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 | 98.34% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.32% | 83.82% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.07% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.95% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.90% | 97.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.85% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.86% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.80% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.58% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.35% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.64% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.04% | 92.86% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.07% | 94.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.92% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.57% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.92% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.00% | 97.06% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.62% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.46% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.71% | 95.50% |
| CHEMBL268 | P43235 | Cathepsin K | 81.37% | 96.85% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.22% | 96.00% |
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.
| Artemisia dracunculus |
| Robinia pseudoacacia |
| Vicia sativa |
| PubChem | 101505417 |
| LOTUS | LTS0227312 |
| wikiData | Q105131394 |