2,2-Bis(3,3'-indolyl)-isocaproic acid
| Internal ID | 3cd363fb-d959-4cc4-8027-e5518b0a4932 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives |
| IUPAC Name | 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22N2O2/c1-14(2)11-22(21(25)26,17-12-23-19-9-5-3-7-15(17)19)18-13-24-20-10-6-4-8-16(18)20/h3-10,12-14,23-24H,11H2,1-2H3,(H,25,26) |
| InChI Key | WVXVAVCGGZLUNU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22N2O2 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid |
| SCHEMBL17867125 |
| CHEBI:205144 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.5600 | 56.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7208 | 72.08% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | - | 0.4764 | 47.64% |
| P-glycoprotein substrate | - | 0.7796 | 77.96% |
| CYP3A4 substrate | - | 0.5223 | 52.23% |
| CYP2C9 substrate | - | 0.7850 | 78.50% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.7325 | 73.25% |
| CYP2C9 inhibition | - | 0.6781 | 67.81% |
| CYP2C19 inhibition | - | 0.6823 | 68.23% |
| CYP2D6 inhibition | - | 0.7959 | 79.59% |
| CYP1A2 inhibition | + | 0.5096 | 50.96% |
| CYP2C8 inhibition | - | 0.8868 | 88.68% |
| CYP inhibitory promiscuity | + | 0.5660 | 56.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.8078 | 80.78% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5209 | 52.09% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5267 | 52.67% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8645 | 86.45% |
| Acute Oral Toxicity (c) | III | 0.5385 | 53.85% |
| Estrogen receptor binding | + | 0.7938 | 79.38% |
| Androgen receptor binding | + | 0.6014 | 60.14% |
| Thyroid receptor binding | + | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | + | 0.6059 | 60.59% |
| Aromatase binding | + | 0.7771 | 77.71% |
| PPAR gamma | + | 0.8533 | 85.33% |
| Honey bee toxicity | - | 0.9690 | 96.90% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9221 | 92.21% |
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 | 96.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.63% | 94.62% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.04% | 83.10% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.85% | 94.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.90% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.71% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.35% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10641320 |
| LOTUS | LTS0013370 |
| wikiData | Q77422362 |