AS-I toxin
| Internal ID | b3457ba2-39d4-47dc-ab77-88587a5c8b35 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26N4O8/c1-7(2)12(19-13(24)8(16)6-20)14(25)17-5-10(21)18-9(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27) |
| InChI Key | BUADZOJMDKUNMV-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H26N4O8 |
| Molecular Weight | 390.39 g/mol |
| Exact Mass | 390.17506380 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -3.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| Serylvalylglycylglutamic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5339 | 53.39% |
| Caco-2 | - | 0.8905 | 89.05% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5623 | 56.23% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9250 | 92.50% |
| P-glycoprotein inhibitior | - | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.6883 | 68.83% |
| CYP3A4 substrate | - | 0.5158 | 51.58% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8171 | 81.71% |
| CYP3A4 inhibition | - | 0.9525 | 95.25% |
| CYP2C9 inhibition | - | 0.9381 | 93.81% |
| CYP2C19 inhibition | - | 0.9346 | 93.46% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.9393 | 93.93% |
| CYP2C8 inhibition | - | 0.9454 | 94.54% |
| CYP inhibitory promiscuity | - | 0.9907 | 99.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6829 | 68.29% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | - | 0.9800 | 98.00% |
| Skin irritation | - | 0.8601 | 86.01% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7490 | 74.90% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6541 | 65.41% |
| skin sensitisation | - | 0.9263 | 92.63% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8345 | 83.45% |
| Acute Oral Toxicity (c) | III | 0.6442 | 64.42% |
| Estrogen receptor binding | - | 0.7237 | 72.37% |
| Androgen receptor binding | - | 0.6322 | 63.22% |
| Thyroid receptor binding | + | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | - | 0.5600 | 56.00% |
| Aromatase binding | - | 0.6715 | 67.15% |
| PPAR gamma | - | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.9503 | 95.03% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9119 | 91.19% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.13% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.13% | 99.35% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.81% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.15% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.52% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.20% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.47% | 97.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.72% | 89.63% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.43% | 89.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 90.25% | 97.06% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.89% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.19% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.05% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.78% | 93.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.95% | 96.47% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.19% | 96.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.69% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.32% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.53% | 91.19% |
| CHEMBL3308 | P55212 | Caspase-6 | 85.19% | 97.56% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 84.87% | 93.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.82% | 98.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.40% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.38% | 97.29% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 82.22% | 96.28% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.93% | 86.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.39% | 93.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.59% | 89.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 18744842 |
| LOTUS | LTS0095453 |
| wikiData | Q77515108 |