2-[[6-Amino-2-[(2,3-dihydroxy-6-pyridin-1-ium-1-ylbenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoate
| Internal ID | be9d605e-67d8-4150-8fc5-a0da6c8e1447 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[6-amino-2-[(2,3-dihydroxy-6-pyridin-1-ium-1-ylbenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoate |
| SMILES (Canonical) | C1=CC=[N+](C=C1)C2=C(C(=C(C=C2)O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)[O-] |
| SMILES (Isomeric) | C1=CC=[N+](C=C1)C2=C(C(=C(C=C2)O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)[O-] |
| InChI | InChI=1S/C21H26N4O7/c22-9-3-2-6-13(19(29)24-14(12-26)21(31)32)23-20(30)17-15(7-8-16(27)18(17)28)25-10-4-1-5-11-25/h1,4-5,7-8,10-11,13-14,26H,2-3,6,9,12,22H2,(H4-,23,24,27,28,29,30,31,32) |
| InChI Key | GEWMHPSWCXWODW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26N4O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.18014918 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -2.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[[6-Amino-2-[(2,3-dihydroxy-6-pyridin-1-ium-1-ylbenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-6-amino-2-23-dihydroxy-6-pyridin-1-ium-1-ylbenzoylaminohexanoylamino-3-hydroxypropanoate.jpg "2D Structure of 2-[[6-Amino-2-[(2,3-dihydroxy-6-pyridin-1-ium-1-ylbenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8752 | 87.52% |
| Caco-2 | - | 0.9219 | 92.19% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.8437 | 84.37% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4760 | 47.60% |
| P-glycoprotein inhibitior | - | 0.6595 | 65.95% |
| P-glycoprotein substrate | + | 0.6404 | 64.04% |
| CYP3A4 substrate | + | 0.5631 | 56.31% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.8531 | 85.31% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.8840 | 88.40% |
| CYP2D6 inhibition | - | 0.8405 | 84.05% |
| CYP1A2 inhibition | - | 0.9062 | 90.62% |
| CYP2C8 inhibition | - | 0.7123 | 71.23% |
| CYP inhibitory promiscuity | - | 0.8995 | 89.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6444 | 64.44% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.7722 | 77.22% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4621 | 46.21% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5874 | 58.74% |
| skin sensitisation | - | 0.8835 | 88.35% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5673 | 56.73% |
| Acute Oral Toxicity (c) | III | 0.6453 | 64.53% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | + | 0.8258 | 82.58% |
| Thyroid receptor binding | - | 0.6150 | 61.50% |
| Glucocorticoid receptor binding | + | 0.5814 | 58.14% |
| Aromatase binding | + | 0.6156 | 61.56% |
| PPAR gamma | + | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.9005 | 90.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.4222 | 42.22% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.33% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.64% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.79% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.64% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.53% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.24% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.99% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.35% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.63% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.78% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.56% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.38% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192512 |
| LOTUS | LTS0116806 |
| wikiData | Q105007386 |