3-(5-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid
| Internal ID | a425f644-7cda-46e8-b7cc-b3be6d7cf9e5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | 3-(5-hydroxy-1H-indol-3-yl)-4-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H17N3O5/c1-31-23(30)21-19(14-9-24-16-5-3-2-4-12(14)16)18(20(26-21)22(28)29)15-10-25-17-7-6-11(27)8-13(15)17/h2-10,24-27H,1H3,(H,28,29) |
| InChI Key | CWTDTJMIXBLAHI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H17N3O5 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 415.11682065 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.7876 | 78.76% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8333 | 83.33% |
| OATP2B1 inhibitior | + | 0.5688 | 56.88% |
| OATP1B1 inhibitior | + | 0.8585 | 85.85% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6592 | 65.92% |
| P-glycoprotein inhibitior | - | 0.5350 | 53.50% |
| P-glycoprotein substrate | - | 0.6704 | 67.04% |
| CYP3A4 substrate | + | 0.6386 | 63.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.8222 | 82.22% |
| CYP2C9 inhibition | + | 0.6639 | 66.39% |
| CYP2C19 inhibition | - | 0.6765 | 67.65% |
| CYP2D6 inhibition | - | 0.8367 | 83.67% |
| CYP1A2 inhibition | + | 0.7216 | 72.16% |
| CYP2C8 inhibition | + | 0.7958 | 79.58% |
| CYP inhibitory promiscuity | - | 0.5624 | 56.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5242 | 52.42% |
| Eye corrosion | - | 0.9954 | 99.54% |
| Eye irritation | - | 0.6263 | 62.63% |
| Skin irritation | - | 0.8691 | 86.91% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6874 | 68.74% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9468 | 94.68% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5875 | 58.75% |
| Acute Oral Toxicity (c) | III | 0.5433 | 54.33% |
| Estrogen receptor binding | + | 0.7787 | 77.87% |
| Androgen receptor binding | + | 0.8193 | 81.93% |
| Thyroid receptor binding | + | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.7630 | 76.30% |
| Aromatase binding | + | 0.6552 | 65.52% |
| PPAR gamma | + | 0.7349 | 73.49% |
| Honey bee toxicity | - | 0.8726 | 87.26% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8927 | 89.27% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 96.23% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.15% | 98.75% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 94.03% | 93.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.60% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.62% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.49% | 94.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.38% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.15% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.17% | 99.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.70% | 89.44% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.47% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.36% | 94.45% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.15% | 98.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.41% | 97.53% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.71% | 94.23% |
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 | 11177483 |
| LOTUS | LTS0163715 |
| wikiData | Q103818118 |