(5Z)-5-[(6-hydroxy-1H-indol-3-yl)methylidene]-2-(1H-indole-3-carbonyl)-1H-imidazol-4-one
| Internal ID | 6483bf27-4f91-4e53-afae-0ffd6fb65842 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5Z)-5-[(6-hydroxy-1H-indol-3-yl)methylidene]-2-(1H-indole-3-carbonyl)-1H-imidazol-4-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)C(=O)C3=NC(=O)C(=CC4=CNC5=C4C=CC(=C5)O)N3 |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C(=O)C3=NC(=O)/C(=C/C4=CNC5=C4C=CC(=C5)O)/N3 |
| InChI | InChI=1S/C21H14N4O3/c26-12-5-6-13-11(9-22-17(13)8-12)7-18-21(28)25-20(24-18)19(27)15-10-23-16-4-2-1-3-14(15)16/h1-10,22-23,26H,(H,24,25,28)/b18-7- |
| InChI Key | DOCOAQYXWJFYRB-WSVATBPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H14N4O3 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.10659032 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5Z)-5-[(6-hydroxy-1H-indol-3-yl)methylidene]-2-(1H-indole-3-carbonyl)-1H-imidazol-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5z-5-6-hydroxy-1h-indol-3-ylmethylidene-2-1h-indole-3-carbonyl-1h-imidazol-4-one.jpg "2D Structure of (5Z)-5-[(6-hydroxy-1H-indol-3-yl)methylidene]-2-(1H-indole-3-carbonyl)-1H-imidazol-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.7572 | 75.72% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.5071 | 50.71% |
| OATP2B1 inhibitior | - | 0.7090 | 70.90% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8069 | 80.69% |
| P-glycoprotein inhibitior | - | 0.6167 | 61.67% |
| P-glycoprotein substrate | - | 0.6607 | 66.07% |
| CYP3A4 substrate | + | 0.6135 | 61.35% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.8587 | 85.87% |
| CYP2C9 inhibition | - | 0.5772 | 57.72% |
| CYP2C19 inhibition | + | 0.6402 | 64.02% |
| CYP2D6 inhibition | - | 0.7446 | 74.46% |
| CYP1A2 inhibition | + | 0.7434 | 74.34% |
| CYP2C8 inhibition | + | 0.7982 | 79.82% |
| CYP inhibitory promiscuity | + | 0.5800 | 58.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7961 | 79.61% |
| Carcinogenicity (trinary) | Non-required | 0.5826 | 58.26% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | - | 0.8363 | 83.63% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5791 | 57.91% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8835 | 88.35% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7311 | 73.11% |
| Acute Oral Toxicity (c) | III | 0.5355 | 53.55% |
| Estrogen receptor binding | + | 0.8597 | 85.97% |
| Androgen receptor binding | + | 0.8775 | 87.75% |
| Thyroid receptor binding | - | 0.5065 | 50.65% |
| Glucocorticoid receptor binding | + | 0.7542 | 75.42% |
| Aromatase binding | + | 0.6386 | 63.86% |
| PPAR gamma | + | 0.8735 | 87.35% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7249 | 72.49% |
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 | 98.98% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.08% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.55% | 83.57% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.22% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.53% | 91.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.34% | 92.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.92% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.92% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.43% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.78% | 83.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.56% | 91.49% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.88% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.76% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.42% | 95.56% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.23% | 81.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.92% | 98.59% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.71% | 96.39% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.91% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10361787 |
| LOTUS | LTS0244746 |
| wikiData | Q104985920 |