1,3-Dihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one
| Internal ID | 77fb59fd-10f3-448b-90c9-b44a54bc320e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones |
| IUPAC Name | 1,3-dihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H21NO4/c1-11(2)8-9-12-15(22)10-14-17(19(12)23)20(24)13-6-5-7-16(25-4)18(13)21(14)3/h5-8,10,22-23H,9H2,1-4H3 |
| InChI Key | YZJSPCJOYGREGX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H21NO4 |
| Molecular Weight | 339.40 g/mol |
| Exact Mass | 339.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | + | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.6055 | 60.55% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6133 | 61.33% |
| P-glycoprotein inhibitior | - | 0.4544 | 45.44% |
| P-glycoprotein substrate | - | 0.5440 | 54.40% |
| CYP3A4 substrate | + | 0.6385 | 63.85% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8372 | 83.72% |
| CYP3A4 inhibition | - | 0.7439 | 74.39% |
| CYP2C9 inhibition | - | 0.6673 | 66.73% |
| CYP2C19 inhibition | + | 0.5181 | 51.81% |
| CYP2D6 inhibition | - | 0.5804 | 58.04% |
| CYP1A2 inhibition | + | 0.7095 | 70.95% |
| CYP2C8 inhibition | - | 0.5760 | 57.60% |
| CYP inhibitory promiscuity | + | 0.8206 | 82.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5279 | 52.79% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.5578 | 55.78% |
| Skin irritation | - | 0.8242 | 82.42% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6702 | 67.02% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5338 | 53.38% |
| skin sensitisation | - | 0.8709 | 87.09% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8688 | 86.88% |
| Acute Oral Toxicity (c) | III | 0.6805 | 68.05% |
| Estrogen receptor binding | + | 0.9029 | 90.29% |
| Androgen receptor binding | + | 0.5793 | 57.93% |
| Thyroid receptor binding | + | 0.6759 | 67.59% |
| Glucocorticoid receptor binding | + | 0.8166 | 81.66% |
| Aromatase binding | + | 0.5889 | 58.89% |
| PPAR gamma | + | 0.8059 | 80.59% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9110 | 91.10% |
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 | 98.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.66% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.45% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.36% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.33% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.86% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.60% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.12% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.96% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.71% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.52% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.66% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 83.44% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.35% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.66% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.24% | 99.15% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.10% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.09% | 99.23% |
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 | 15102365 |
| LOTUS | LTS0230980 |
| wikiData | Q105369286 |