N-Acetyl-6-hydroxytryptophan
| Internal ID | 9d52ecde-649c-4fcd-a004-ff3b08f764dc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids |
| IUPAC Name | (2S)-2-acetamido-3-(6-hydroxy-1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | CC(=O)NC(CC1=CNC2=C1C=CC(=C2)O)C(=O)O |
| SMILES (Isomeric) | CC(=O)N[C@@H](CC1=CNC2=C1C=CC(=C2)O)C(=O)O |
| InChI | InChI=1S/C13H14N2O4/c1-7(16)15-12(13(18)19)4-8-6-14-11-5-9(17)2-3-10(8)11/h2-3,5-6,12,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t12-/m0/s1 |
| InChI Key | SRHPKORNWUUECV-LBPRGKRZSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C13H14N2O4 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| N-Acetyl-6-hydroxytryptophan |
| (S)-2-Acetamido-3-(6-hydroxy-1H-indol-3-yl)propanoic acid |
| (2S)-2-acetamido-3-(6-hydroxy-1H-indol-3-yl)propanoic acid |
| N-AHT |
| SCHEMBL6728790 |
| DTXSID00236549 |
| (S)-2-Acetamido-3-(6-hydroxy-1H-indol-3-yl)propanoicacid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8487 | 84.87% |
| Caco-2 | - | 0.8201 | 82.01% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8208 | 82.08% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | - | 0.5106 | 51.06% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.9686 | 96.86% |
| CYP2C9 inhibition | - | 0.7764 | 77.64% |
| CYP2C19 inhibition | - | 0.9220 | 92.20% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.9243 | 92.43% |
| CYP2C8 inhibition | - | 0.8056 | 80.56% |
| CYP inhibitory promiscuity | - | 0.7662 | 76.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9023 | 90.23% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9858 | 98.58% |
| Skin irritation | - | 0.8288 | 82.88% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5165 | 51.65% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6661 | 66.61% |
| skin sensitisation | - | 0.9013 | 90.13% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6485 | 64.85% |
| Acute Oral Toxicity (c) | III | 0.5525 | 55.25% |
| Estrogen receptor binding | - | 0.6355 | 63.55% |
| Androgen receptor binding | - | 0.5916 | 59.16% |
| Thyroid receptor binding | - | 0.7772 | 77.72% |
| Glucocorticoid receptor binding | + | 0.7268 | 72.68% |
| Aromatase binding | + | 0.5366 | 53.66% |
| PPAR gamma | - | 0.5148 | 51.48% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7549 | 75.49% |
| Fish aquatic toxicity | - | 0.4662 | 46.62% |
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 | 98.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.36% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.60% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.62% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.12% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.23% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.72% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.47% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.55% | 99.15% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.86% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
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 | 137334 |
| LOTUS | LTS0164247 |
| wikiData | Q83118523 |