3-Hydroxy-6-(1h-indol-3-yloxy)-4-methylhexanoic acid
| Internal ID | f5caed9b-147e-40ee-8817-7822130675f3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 3-hydroxy-6-(1H-indol-3-yloxy)-4-methylhexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO4/c1-10(13(17)8-15(18)19)6-7-20-14-9-16-12-5-3-2-4-11(12)14/h2-5,9-10,13,16-17H,6-8H2,1H3,(H,18,19) |
| InChI Key | VBGXMGYLOMZFPU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H19NO4 |
| Molecular Weight | 277.31 g/mol |
| Exact Mass | 277.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 82.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| 3-hydroxy-6-(1h-indol-3-yloxy)-4-methylhexanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.6160 | 61.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6786 | 67.86% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9392 | 93.92% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5951 | 59.51% |
| P-glycoprotein inhibitior | - | 0.9493 | 94.93% |
| P-glycoprotein substrate | - | 0.6688 | 66.88% |
| CYP3A4 substrate | + | 0.5433 | 54.33% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7546 | 75.46% |
| CYP3A4 inhibition | - | 0.7767 | 77.67% |
| CYP2C9 inhibition | - | 0.8484 | 84.84% |
| CYP2C19 inhibition | - | 0.6870 | 68.70% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.5183 | 51.83% |
| CYP2C8 inhibition | - | 0.7445 | 74.45% |
| CYP inhibitory promiscuity | - | 0.6173 | 61.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6788 | 67.88% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.8177 | 81.77% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6877 | 68.77% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8790 | 87.90% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9258 | 92.58% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | + | 0.7743 | 77.43% |
| Androgen receptor binding | + | 0.6058 | 60.58% |
| Thyroid receptor binding | - | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.6440 | 64.40% |
| Aromatase binding | - | 0.5468 | 54.68% |
| PPAR gamma | - | 0.6015 | 60.15% |
| Honey bee toxicity | - | 0.9380 | 93.80% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8827 | 88.27% |
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 | 98.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.95% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.00% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.22% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.82% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.16% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.01% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.75% | 89.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.01% | 94.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.97% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.95% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.33% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.90% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 81.42% | 95.48% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.63% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102471964 |
| LOTUS | LTS0102029 |
| wikiData | Q77489957 |