Monamidocin
| Internal ID | fa009ff5-b9e8-4b4e-bc2b-b1df5fdcdb2b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22N4O4/c16-15(17)18-8-4-7-12(20)13(21)19-11(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,20H,4,7-9H2,(H,19,21)(H,22,23)(H4,16,17,18)/t11-,12-/m0/s1 |
| InChI Key | UVIGFTRCBVMVNN-RYUDHWBXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22N4O4 |
| Molecular Weight | 322.36 g/mol |
| Exact Mass | 322.16410520 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]-3-phenylpropanoic acid |
| (2S)-2-(((2S)-5-(diaminomethylideneamino)-2-hydroxypentanoyl)amino)-3-phenylpropanoic acid |
| N-(5-guanidino-2-hydroxypentanoyl)phenylalanine |
| RefChem:159438 |
| N-((S)-5-Guanidino-2-hydroxypentanoyl)-L-phenylalanine |
| 171864-90-7 |
| SCHEMBL29711404 |
| CHEBI:200477 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5338 | 53.38% |
| Caco-2 | - | 0.8435 | 84.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8383 | 83.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8887 | 88.87% |
| P-glycoprotein inhibitior | - | 0.8586 | 85.86% |
| P-glycoprotein substrate | - | 0.5192 | 51.92% |
| CYP3A4 substrate | + | 0.5064 | 50.64% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.7911 | 79.11% |
| CYP3A4 inhibition | - | 0.9222 | 92.22% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.8881 | 88.81% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.8962 | 89.62% |
| CYP2C8 inhibition | - | 0.8689 | 86.89% |
| CYP inhibitory promiscuity | - | 0.9874 | 98.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7096 | 70.96% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9914 | 99.14% |
| Skin irritation | - | 0.8048 | 80.48% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6278 | 62.78% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.7015 | 70.15% |
| skin sensitisation | - | 0.8708 | 87.08% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5910 | 59.10% |
| Acute Oral Toxicity (c) | III | 0.5964 | 59.64% |
| Estrogen receptor binding | - | 0.5494 | 54.94% |
| Androgen receptor binding | - | 0.6431 | 64.31% |
| Thyroid receptor binding | - | 0.6779 | 67.79% |
| Glucocorticoid receptor binding | + | 0.7099 | 70.99% |
| Aromatase binding | + | 0.5851 | 58.51% |
| PPAR gamma | - | 0.5887 | 58.87% |
| Honey bee toxicity | - | 0.9283 | 92.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.8404 | 84.04% |
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 | 98.56% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.34% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.71% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.51% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.33% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.93% | 91.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.28% | 95.50% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 87.11% | 98.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.11% | 93.04% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.01% | 93.81% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.96% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.76% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.05% | 94.45% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 82.44% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.17% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.23% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.13% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.04% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 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 | 10245563 |
| LOTUS | LTS0100837 |
| wikiData | Q77278889 |