Nannozinone A
| Internal ID | 9bcdad03-985a-415b-ad68-9599072a8360 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyrazines |
| IUPAC Name | 1-(2-phenylethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16N2O/c18-15-11-16-13(14-7-4-10-17(14)15)9-8-12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2 |
| InChI Key | YCDNFIFPTPRDLT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16N2O |
| Molecular Weight | 240.30 g/mol |
| Exact Mass | 240.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 1-(2-phenylethyl)-7,8-dihydro-6H-pyrrolo(1,2-a)pyrazin-4-one |
| 1-(2-phenylethyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one |
| RefChem:164530 |
| CHEMBL3355650 |
| CHEBI:204975 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7771 | 77.71% |
| Blood Brain Barrier | + | 0.9288 | 92.88% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8763 | 87.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9558 | 95.58% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | + | 0.8614 | 86.14% |
| BSEP inhibitior | - | 0.4722 | 47.22% |
| P-glycoprotein inhibitior | - | 0.9061 | 90.61% |
| P-glycoprotein substrate | - | 0.7552 | 75.52% |
| CYP3A4 substrate | - | 0.5715 | 57.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | + | 0.8147 | 81.47% |
| CYP2C9 inhibition | + | 0.5288 | 52.88% |
| CYP2C19 inhibition | + | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.8241 | 82.41% |
| CYP1A2 inhibition | + | 0.9161 | 91.61% |
| CYP2C8 inhibition | - | 0.7842 | 78.42% |
| CYP inhibitory promiscuity | + | 0.9558 | 95.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7289 | 72.89% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9795 | 97.95% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6841 | 68.41% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8887 | 88.87% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6266 | 62.66% |
| Acute Oral Toxicity (c) | III | 0.5735 | 57.35% |
| Estrogen receptor binding | + | 0.7944 | 79.44% |
| Androgen receptor binding | - | 0.6252 | 62.52% |
| Thyroid receptor binding | - | 0.5538 | 55.38% |
| Glucocorticoid receptor binding | - | 0.5931 | 59.31% |
| Aromatase binding | + | 0.6764 | 67.64% |
| PPAR gamma | + | 0.7500 | 75.00% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4638 | 46.38% |
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 | 97.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.19% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 92.87% | 96.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.97% | 97.64% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.68% | 93.40% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.52% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.25% | 85.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.66% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.36% | 95.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.97% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101889902 |
| LOTUS | LTS0118800 |
| wikiData | Q77421287 |