2-(Indol-3-ylmethyl)indol-3-ylacetic acid
| Internal ID | 207feafd-dffa-4c44-bd04-54b222beb5d9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives |
| IUPAC Name | 2-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]acetic acid |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)CC3=C(C4=CC=CC=C4N3)CC(=O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)CC3=C(C4=CC=CC=C4N3)CC(=O)O |
| InChI | InChI=1S/C19H16N2O2/c22-19(23)10-15-14-6-2-4-8-17(14)21-18(15)9-12-11-20-16-7-3-1-5-13(12)16/h1-8,11,20-21H,9-10H2,(H,22,23) |
| InChI Key | OKSIBGLOGCEKNP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H16N2O2 |
| Molecular Weight | 304.30 g/mol |
| Exact Mass | 304.121177757 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 68232-56-4 |
| 2-Imiac |
| 1H-Indole-3-acetic acid, 2-(1H-indol-3-ylmethyl)- |
| SCHEMBL17866780 |
| DTXSID40218405 |
| 2-(indol-3-ylmethyl) indol-3-yl acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.6161 | 61.61% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7443 | 74.43% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6508 | 65.08% |
| P-glycoprotein inhibitior | - | 0.8280 | 82.80% |
| P-glycoprotein substrate | - | 0.9203 | 92.03% |
| CYP3A4 substrate | - | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7907 | 79.07% |
| CYP3A4 inhibition | - | 0.7801 | 78.01% |
| CYP2C9 inhibition | - | 0.7471 | 74.71% |
| CYP2C19 inhibition | - | 0.7580 | 75.80% |
| CYP2D6 inhibition | - | 0.7292 | 72.92% |
| CYP1A2 inhibition | - | 0.5437 | 54.37% |
| CYP2C8 inhibition | - | 0.6827 | 68.27% |
| CYP inhibitory promiscuity | - | 0.6898 | 68.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7051 | 70.51% |
| Eye corrosion | - | 0.9956 | 99.56% |
| Eye irritation | - | 0.9006 | 90.06% |
| Skin irritation | - | 0.8020 | 80.20% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3612 | 36.12% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | - | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8914 | 89.14% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8200 | 82.00% |
| Acute Oral Toxicity (c) | III | 0.5443 | 54.43% |
| Estrogen receptor binding | + | 0.8422 | 84.22% |
| Androgen receptor binding | - | 0.6662 | 66.62% |
| Thyroid receptor binding | - | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.7644 | 76.44% |
| Aromatase binding | + | 0.8257 | 82.57% |
| PPAR gamma | + | 0.8746 | 87.46% |
| Honey bee toxicity | - | 0.8750 | 87.50% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8084 | 80.84% |
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 | 96.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.23% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.52% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.78% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.88% | 98.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.19% | 97.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.06% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.98% | 91.49% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.89% | 88.56% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 83.67% | 88.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.46% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.98% | 94.45% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.76% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.63% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129287 |
| LOTUS | LTS0105989 |
| wikiData | Q83095287 |