Arginomycin
| Internal ID | ffbac484-ebfe-4025-a861-700d235c5f65 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[[2-amino-5-[carbamimidoyl(methyl)amino]-3-methylpentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid |
| SMILES (Canonical) | CC(CCN(C)C(=N)N)C(C(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N |
| SMILES (Isomeric) | CC(CCN(C)C(=N)N)C(C(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N |
| InChI | InChI=1S/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29)(H2,19,24,30) |
| InChI Key | QHXNKYPHTJBRJV-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C18H28N8O5 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.21826602 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -1.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| 106133-33-9 |
| 3-[[2-amino-5-[carbamimidoyl(methyl)amino]-3-methylpentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid |
| DTXSID30909931 |
| beta-D-erythro-Hex-2-enopyranuronic acid, 4-((2-amino-5-((aminoiminomethyl)methylamino)-3-methyl-1-oxopentyl)amino)-1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3,4-tetradeoxy- |
| U 72026 |
| U-72026 |
| 1-(4-{[2-Amino-1-hydroxy-3-methyl-5-(N-methylcarbamimidamido)pentylidene]amino}-2,3,4-trideoxyhex-2-enopyranuronosyl)-4-imino-1,4-dihydropyrimidin-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6288 | 62.88% |
| Caco-2 | - | 0.8388 | 83.88% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4165 | 41.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6376 | 63.76% |
| P-glycoprotein inhibitior | - | 0.4629 | 46.29% |
| P-glycoprotein substrate | + | 0.6977 | 69.77% |
| CYP3A4 substrate | + | 0.6342 | 63.42% |
| CYP2C9 substrate | - | 0.6014 | 60.14% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.9365 | 93.65% |
| CYP2C9 inhibition | - | 0.8393 | 83.93% |
| CYP2C19 inhibition | - | 0.8244 | 82.44% |
| CYP2D6 inhibition | - | 0.8706 | 87.06% |
| CYP1A2 inhibition | - | 0.8295 | 82.95% |
| CYP2C8 inhibition | - | 0.7741 | 77.41% |
| CYP inhibitory promiscuity | - | 0.9834 | 98.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6331 | 63.31% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9839 | 98.39% |
| Skin irritation | - | 0.7522 | 75.22% |
| Skin corrosion | - | 0.9252 | 92.52% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4914 | 49.14% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7164 | 71.64% |
| skin sensitisation | - | 0.8323 | 83.23% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7131 | 71.31% |
| Acute Oral Toxicity (c) | III | 0.3846 | 38.46% |
| Estrogen receptor binding | + | 0.6954 | 69.54% |
| Androgen receptor binding | + | 0.7616 | 76.16% |
| Thyroid receptor binding | + | 0.5725 | 57.25% |
| Glucocorticoid receptor binding | + | 0.6452 | 64.52% |
| Aromatase binding | + | 0.5907 | 59.07% |
| PPAR gamma | + | 0.6781 | 67.81% |
| Honey bee toxicity | - | 0.8441 | 84.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7279 | 72.79% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.72% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.15% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.47% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.88% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.70% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.35% | 85.11% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.10% | 93.04% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.17% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.97% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.22% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.41% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 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.
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| There are no matching plants. |
| PubChem | 129552 |
| LOTUS | LTS0250687 |
| wikiData | Q82879636 |