2-[[6-Azaniumyl-2-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoate
| Internal ID | 73bda969-5d65-4f35-83ed-40f35ebf5319 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[6-azaniumyl-2-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoate |
| SMILES (Canonical) | C1=CC(=C(C(=C1)O)O)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-] |
| SMILES (Isomeric) | C1=CC(=C(C(=C1)O)O)C(=O)NC(CCCC[NH3+])C(=O)NC(CO)C(=O)[O-] |
| InChI | InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26) |
| InChI Key | NNTXFOAPABMVEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H23N3O7 |
| Molecular Weight | 369.37 g/mol |
| Exact Mass | 369.15360008 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -3.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[[6-Azaniumyl-2-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-6-azaniumyl-2-23-dihydroxybenzoylaminohexanoylamino-3-hydroxypropanoate.jpg "2D Structure of 2-[[6-Azaniumyl-2-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-hydroxypropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6670 | 66.70% |
| Caco-2 | - | 0.9400 | 94.00% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.5538 | 55.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9164 | 91.64% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9301 | 93.01% |
| P-glycoprotein inhibitior | - | 0.9070 | 90.70% |
| P-glycoprotein substrate | + | 0.6093 | 60.93% |
| CYP3A4 substrate | + | 0.5435 | 54.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.9228 | 92.28% |
| CYP2C19 inhibition | - | 0.8636 | 86.36% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | - | 0.8043 | 80.43% |
| CYP2C8 inhibition | - | 0.7927 | 79.27% |
| CYP inhibitory promiscuity | - | 0.9713 | 97.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7711 | 77.11% |
| Carcinogenicity (trinary) | Non-required | 0.7663 | 76.63% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9868 | 98.68% |
| Skin irritation | - | 0.7618 | 76.18% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5824 | 58.24% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6519 | 65.19% |
| skin sensitisation | - | 0.8661 | 86.61% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5382 | 53.82% |
| Acute Oral Toxicity (c) | III | 0.7463 | 74.63% |
| Estrogen receptor binding | + | 0.6379 | 63.79% |
| Androgen receptor binding | + | 0.6473 | 64.73% |
| Thyroid receptor binding | - | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.5626 | 56.26% |
| Aromatase binding | - | 0.5582 | 55.82% |
| PPAR gamma | + | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5335 | 53.35% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.93% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.38% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.64% | 96.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.56% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.53% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.03% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.55% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.79% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.01% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.05% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.91% | 96.90% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.26% | 82.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46926322 |
| LOTUS | LTS0199858 |
| wikiData | Q105182318 |