8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one
| Internal ID | f1f9d498-82e6-423c-9200-eaf8fd3e9f8b |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrazines |
| IUPAC Name | 8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one |
| SMILES (Canonical) | C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=C(C=C5)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC2=C3N=C(C(=O)N3C=C(N2)C4=CC=C(C=C4)O)CC5=CC=C(C=C5)O |
| InChI | InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2 |
| InChI Key | YHIPILPTUVMWQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H21N3O3 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/8-benzyl-6-4-hydroxyphenyl-2-4-hydroxyphenylmethyl-7h-imidazo12-apyrazin-3-one.jpg "2D Structure of 8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.8044 | 80.44% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8654 | 86.54% |
| OATP2B1 inhibitior | - | 0.7180 | 71.80% |
| OATP1B1 inhibitior | + | 0.8426 | 84.26% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7912 | 79.12% |
| BSEP inhibitior | + | 0.9419 | 94.19% |
| P-glycoprotein inhibitior | + | 0.6130 | 61.30% |
| P-glycoprotein substrate | - | 0.8381 | 83.81% |
| CYP3A4 substrate | + | 0.5412 | 54.12% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.6161 | 61.61% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5427 | 54.27% |
| CYP2D6 inhibition | - | 0.6448 | 64.48% |
| CYP1A2 inhibition | + | 0.7291 | 72.91% |
| CYP2C8 inhibition | + | 0.7925 | 79.25% |
| CYP inhibitory promiscuity | + | 0.5299 | 52.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6525 | 65.25% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.8376 | 83.76% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | + | 0.5346 | 53.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4739 | 47.39% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.8178 | 81.78% |
| skin sensitisation | - | 0.9132 | 91.32% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4634 | 46.34% |
| Acute Oral Toxicity (c) | III | 0.4305 | 43.05% |
| Estrogen receptor binding | + | 0.8532 | 85.32% |
| Androgen receptor binding | + | 0.6853 | 68.53% |
| Thyroid receptor binding | + | 0.7422 | 74.22% |
| Glucocorticoid receptor binding | + | 0.8659 | 86.59% |
| Aromatase binding | + | 0.7664 | 76.64% |
| PPAR gamma | + | 0.9078 | 90.78% |
| Honey bee toxicity | - | 0.8356 | 83.56% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6146 | 61.46% |
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 | 98.54% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 96.22% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.07% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.23% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.10% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.83% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.10% | 94.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.30% | 99.15% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 84.23% | 93.53% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.31% | 90.93% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.96% | 92.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.53% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.46% | 94.75% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.12% | 87.50% |
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 | 2830 |
| LOTUS | LTS0213645 |
| wikiData | Q418878 |