2-hydroxy-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
| Internal ID | fb1db41f-5aa9-4e7e-87ce-c2ad645cbeff |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | 2-hydroxy-3-(5-hydroxy-1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)O |
| InChI | InChI=1S/C11H11NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,10,12-14H,3H2,(H,15,16) |
| InChI Key | UFDRBNQJYZJRJV-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C11H11NO4 |
| Molecular Weight | 221.21 g/mol |
| Exact Mass | 221.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 93.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 2-hydroxy-3-(5-hydroxy-1H-indol-3-yl)propanoic acid |
| 5-(Hydroxy-3-indolyl)lactic acid |
| 5-hydroxyindole-3-lactic acid |
| SCHEMBL6714773 |
| DTXSID801004946 |
| DL-beta-(5-Hydroxyindolyl)-3-lactic acid |
| 1H-Indole-3-propanoic acid, alpha,5-dihydroxy-, (+-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.8763 | 87.63% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5179 | 51.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7612 | 76.12% |
| P-glycoprotein inhibitior | - | 0.9923 | 99.23% |
| P-glycoprotein substrate | - | 0.7638 | 76.38% |
| CYP3A4 substrate | - | 0.6064 | 60.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7607 | 76.07% |
| CYP3A4 inhibition | - | 0.9748 | 97.48% |
| CYP2C9 inhibition | - | 0.9548 | 95.48% |
| CYP2C19 inhibition | - | 0.9412 | 94.12% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.7837 | 78.37% |
| CYP2C8 inhibition | - | 0.7764 | 77.64% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5479 | 54.79% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | + | 0.9248 | 92.48% |
| Skin irritation | - | 0.7443 | 74.43% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7504 | 75.04% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.7408 | 74.08% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8814 | 88.14% |
| Acute Oral Toxicity (c) | III | 0.5153 | 51.53% |
| Estrogen receptor binding | - | 0.8357 | 83.57% |
| Androgen receptor binding | - | 0.6691 | 66.91% |
| Thyroid receptor binding | - | 0.7301 | 73.01% |
| Glucocorticoid receptor binding | - | 0.5865 | 58.65% |
| Aromatase binding | - | 0.8606 | 86.06% |
| PPAR gamma | + | 0.6385 | 63.85% |
| Honey bee toxicity | - | 0.9192 | 91.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.5414 | 54.14% |
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 | 97.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.48% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.66% | 83.82% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.99% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.27% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.40% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.91% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.83% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.65% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.24% | 99.15% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.20% | 90.71% |
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 | 192215 |
| LOTUS | LTS0081026 |
| wikiData | Q83000182 |