[4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone
| Internal ID | c08c32d2-7522-4fe9-97af-f8fc4140e416 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | [4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)C(=O)C3=NC(=C(N3)C=C4C=NC5=CC=CC=C54)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C(=O)C3=NC(=C(N3)C=C4C=NC5=CC=CC=C54)O |
| InChI | InChI=1S/C21H14N4O2/c26-19(15-11-23-17-8-4-2-6-14(15)17)20-24-18(21(27)25-20)9-12-10-22-16-7-3-1-5-13(12)16/h1-11,23,27H,(H,24,25) |
| InChI Key | UOHDJVVMVIJDNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H14N4O2 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11167570 g/mol |
| Topological Polar Surface Area (TPSA) | 94.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-5-indol-3-ylidenemethyl-1h-imidazol-2-yl-1h-indol-3-ylmethanone.jpg "2D Structure of [4-hydroxy-5-(indol-3-ylidenemethyl)-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.7618 | 76.18% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.4596 | 45.96% |
| OATP2B1 inhibitior | + | 0.5631 | 56.31% |
| OATP1B1 inhibitior | + | 0.8647 | 86.47% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7540 | 75.40% |
| P-glycoprotein inhibitior | - | 0.6180 | 61.80% |
| P-glycoprotein substrate | - | 0.7492 | 74.92% |
| CYP3A4 substrate | + | 0.6057 | 60.57% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | + | 0.5486 | 54.86% |
| CYP2C19 inhibition | + | 0.7109 | 71.09% |
| CYP2D6 inhibition | - | 0.5754 | 57.54% |
| CYP1A2 inhibition | + | 0.8933 | 89.33% |
| CYP2C8 inhibition | + | 0.7496 | 74.96% |
| CYP inhibitory promiscuity | + | 0.7333 | 73.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7918 | 79.18% |
| Carcinogenicity (trinary) | Non-required | 0.6400 | 64.00% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.5796 | 57.96% |
| Skin irritation | - | 0.8230 | 82.30% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7419 | 74.19% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4788 | 47.88% |
| Acute Oral Toxicity (c) | III | 0.4886 | 48.86% |
| Estrogen receptor binding | + | 0.8484 | 84.84% |
| Androgen receptor binding | + | 0.7727 | 77.27% |
| Thyroid receptor binding | + | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | + | 0.6811 | 68.11% |
| Aromatase binding | + | 0.8495 | 84.95% |
| PPAR gamma | + | 0.8017 | 80.17% |
| Honey bee toxicity | - | 0.8553 | 85.53% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7580 | 75.80% |
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 | 95.62% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.90% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.15% | 98.75% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.99% | 96.39% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 88.95% | 96.47% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 88.32% | 81.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.12% | 83.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.81% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.19% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.14% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.46% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.81% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.39% | 88.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.89% | 93.10% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.77% | 80.96% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.43% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.22% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.05% | 92.67% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.13% | 93.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136691197 |
| LOTUS | LTS0248299 |
| wikiData | Q105276361 |