[4-hydroxy-5-[(6-hydroxyindol-3-ylidene)methyl]-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone
| Internal ID | eec54921-4159-4549-b95c-5ec905728bf9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | [4-hydroxy-5-[(6-hydroxyindol-3-ylidene)methyl]-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=C4C=CC(=C5)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C(=O)C3=NC(=C(N3)C=C4C=NC5=C4C=CC(=C5)O)O |
| 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/h1-10,23,26,28H,(H,24,25) |
| InChI Key | WLCUHTAPIDOTCJ-UHFFFAOYSA-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) | 114.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-5-[(6-hydroxyindol-3-ylidene)methyl]-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-5-6-hydroxyindol-3-ylidenemethyl-1h-imidazol-2-yl-1h-indol-3-ylmethanone.jpg "2D Structure of [4-hydroxy-5-[(6-hydroxyindol-3-ylidene)methyl]-1H-imidazol-2-yl]-(1H-indol-3-yl)methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.7770 | 77.70% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.4465 | 44.65% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.8304 | 83.04% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein inhibitior | - | 0.6088 | 60.88% |
| P-glycoprotein substrate | - | 0.6426 | 64.26% |
| CYP3A4 substrate | + | 0.6250 | 62.50% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.7141 | 71.41% |
| CYP2C9 inhibition | + | 0.5556 | 55.56% |
| CYP2C19 inhibition | + | 0.7103 | 71.03% |
| CYP2D6 inhibition | - | 0.6156 | 61.56% |
| CYP1A2 inhibition | + | 0.8746 | 87.46% |
| CYP2C8 inhibition | + | 0.8306 | 83.06% |
| CYP inhibitory promiscuity | + | 0.7194 | 71.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7818 | 78.18% |
| Carcinogenicity (trinary) | Non-required | 0.6345 | 63.45% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.6041 | 60.41% |
| Skin irritation | - | 0.8260 | 82.60% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6182 | 61.82% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8679 | 86.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6585 | 65.85% |
| Acute Oral Toxicity (c) | III | 0.5135 | 51.35% |
| Estrogen receptor binding | + | 0.8332 | 83.32% |
| Androgen receptor binding | + | 0.8250 | 82.50% |
| Thyroid receptor binding | + | 0.6753 | 67.53% |
| Glucocorticoid receptor binding | + | 0.7642 | 76.42% |
| Aromatase binding | + | 0.8338 | 83.38% |
| PPAR gamma | + | 0.8388 | 83.88% |
| Honey bee toxicity | - | 0.8401 | 84.01% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8270 | 82.70% |
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 | 98.36% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.31% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.90% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.27% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.42% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.55% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.19% | 96.39% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.17% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.39% | 91.49% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.25% | 92.67% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.24% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.97% | 90.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 85.12% | 81.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.14% | 83.10% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.03% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.82% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.94% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.92% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.77% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136691195 |
| LOTUS | LTS0051198 |
| wikiData | Q105307880 |