(2R,3S)-2-hydroxy-3-(1H-indol-3-yl)butanoic acid
| Internal ID | a62127d6-e351-417e-8e1e-5f5d5eef3954 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2R,3S)-2-hydroxy-3-(1H-indol-3-yl)butanoic acid |
| SMILES (Canonical) | CC(C1=CNC2=CC=CC=C21)C(C(=O)O)O |
| SMILES (Isomeric) | C[C@@H](C1=CNC2=CC=CC=C21)[C@H](C(=O)O)O |
| InChI | InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/t7-,11+/m0/s1 |
| InChI Key | NUFXPJOTSOMKFZ-WRWORJQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H13NO3 |
| Molecular Weight | 219.24 g/mol |
| Exact Mass | 219.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5395 | 53.95% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5421 | 54.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9420 | 94.20% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7876 | 78.76% |
| P-glycoprotein inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein substrate | - | 0.8023 | 80.23% |
| CYP3A4 substrate | - | 0.5411 | 54.11% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | - | 0.9607 | 96.07% |
| CYP2C9 inhibition | - | 0.8515 | 85.15% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9679 | 96.79% |
| CYP1A2 inhibition | - | 0.5370 | 53.70% |
| CYP2C8 inhibition | - | 0.9328 | 93.28% |
| CYP inhibitory promiscuity | - | 0.9078 | 90.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.5582 | 55.82% |
| Skin irritation | - | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7173 | 71.73% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6271 | 62.71% |
| skin sensitisation | - | 0.8917 | 89.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8749 | 87.49% |
| Acute Oral Toxicity (c) | III | 0.4735 | 47.35% |
| Estrogen receptor binding | - | 0.7807 | 78.07% |
| Androgen receptor binding | - | 0.7071 | 70.71% |
| Thyroid receptor binding | - | 0.8214 | 82.14% |
| Glucocorticoid receptor binding | - | 0.6441 | 64.41% |
| Aromatase binding | - | 0.5792 | 57.92% |
| PPAR gamma | - | 0.5313 | 53.13% |
| Honey bee toxicity | - | 0.9640 | 96.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.4874 | 48.74% |
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 | 95.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.01% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.09% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.82% | 94.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.52% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.96% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.52% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.34% | 98.75% |
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