Aspergillitine
| Internal ID | dcb7af39-326b-4b8f-91b8-2fff654d6592 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | 2,3,8-trimethylpyrano[3,2-h]isoquinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H13NO2/c1-8-6-11-4-5-12-14(17)9(2)10(3)18-15(12)13(11)7-16-8/h4-7H,1-3H3 |
| InChI Key | UCURHOJUSAYQKR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H13NO2 |
| Molecular Weight | 239.27 g/mol |
| Exact Mass | 239.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 39.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL453286 |
| 2,3,8-trimethylpyrano[3,2-h]isoquinolin-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8204 | 82.04% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7235 | 72.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9799 | 97.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6632 | 66.32% |
| P-glycoprotein inhibitior | - | 0.7929 | 79.29% |
| P-glycoprotein substrate | - | 0.8195 | 81.95% |
| CYP3A4 substrate | - | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6037 | 60.37% |
| CYP2C9 inhibition | - | 0.9544 | 95.44% |
| CYP2C19 inhibition | + | 0.6403 | 64.03% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | + | 0.9697 | 96.97% |
| CYP2C8 inhibition | - | 0.5661 | 56.61% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5079 | 50.79% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8679 | 86.79% |
| Skin irritation | - | 0.7577 | 75.77% |
| Skin corrosion | - | 0.9817 | 98.17% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4792 | 47.92% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.7195 | 71.95% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5818 | 58.18% |
| Acute Oral Toxicity (c) | III | 0.7665 | 76.65% |
| Estrogen receptor binding | + | 0.7977 | 79.77% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | + | 0.6337 | 63.37% |
| Glucocorticoid receptor binding | + | 0.8254 | 82.54% |
| Aromatase binding | + | 0.9027 | 90.27% |
| PPAR gamma | + | 0.5844 | 58.44% |
| Honey bee toxicity | - | 0.9332 | 93.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5903 | 59.03% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.43% | 92.51% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 94.22% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.12% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.11% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.58% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.73% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.94% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.52% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.04% | 85.30% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.02% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.60% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.04% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.78% | 81.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.51% | 96.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.29% | 85.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.39% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.13% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.09% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9991830 |
| LOTUS | LTS0218632 |
| wikiData | Q104198063 |