(2S)-6-amino-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]hexanoic acid
| Internal ID | 51b92a64-5e00-41a9-94df-17a384e34e70 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-6-amino-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]hexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H21ClN2O6/c1-8-6-9-11(18)7-10(14(21)13(9)17(25)26-8)15(22)20-12(16(23)24)4-2-3-5-19/h7-8,12,21H,2-6,19H2,1H3,(H,20,22)(H,23,24)/t8?,12-/m0/s1 |
| InChI Key | YKMYXCJNYPDLNM-MYIOLCAUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H21ClN2O6 |
| Molecular Weight | 384.80 g/mol |
| Exact Mass | 384.1088141 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-6-amino-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1a010320-8536-11ee-9420-c921739f1ee7.jpg "2D Structure of (2S)-6-amino-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]hexanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6397 | 63.97% |
| Caco-2 | - | 0.8498 | 84.98% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5025 | 50.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8569 | 85.69% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6887 | 68.87% |
| P-glycoprotein inhibitior | - | 0.8802 | 88.02% |
| P-glycoprotein substrate | + | 0.5202 | 52.02% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8445 | 84.45% |
| CYP3A4 inhibition | - | 0.8758 | 87.58% |
| CYP2C9 inhibition | - | 0.8432 | 84.32% |
| CYP2C19 inhibition | - | 0.5213 | 52.13% |
| CYP2D6 inhibition | - | 0.7184 | 71.84% |
| CYP1A2 inhibition | - | 0.7559 | 75.59% |
| CYP2C8 inhibition | - | 0.7355 | 73.55% |
| CYP inhibitory promiscuity | - | 0.7421 | 74.21% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.7710 | 77.10% |
| Carcinogenicity (trinary) | Danger | 0.5200 | 52.00% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | - | 0.7912 | 79.12% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7242 | 72.42% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8571 | 85.71% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7224 | 72.24% |
| Acute Oral Toxicity (c) | III | 0.5453 | 54.53% |
| Estrogen receptor binding | + | 0.6789 | 67.89% |
| Androgen receptor binding | + | 0.6988 | 69.88% |
| Thyroid receptor binding | - | 0.5448 | 54.48% |
| Glucocorticoid receptor binding | + | 0.8426 | 84.26% |
| Aromatase binding | + | 0.5225 | 52.25% |
| PPAR gamma | + | 0.8395 | 83.95% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5102 | 51.02% |
| Fish aquatic toxicity | + | 0.7187 | 71.87% |
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 | 99.23% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.73% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.61% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.39% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.68% | 90.17% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 89.08% | 95.55% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.58% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.57% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.67% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.08% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.22% | 97.09% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.53% | 80.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.19% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.42% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.37% | 89.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.37% | 99.15% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.35% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.15% | 93.00% |
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 | 101644625 |
| LOTUS | LTS0252071 |
| wikiData | Q105349778 |