6,6,12-Trimethylisochromeno[4,3-c]quinolin-11-one
| Internal ID | 144e3412-e95d-41c0-8090-d702e06fa0be |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines |
| IUPAC Name | 6,6,12-trimethylisochromeno[4,3-c]quinolin-11-one |
| SMILES (Canonical) | CC1(C2=CC=CC=C2C3=C(O1)C4=CC=CC=C4N(C3=O)C)C |
| SMILES (Isomeric) | CC1(C2=CC=CC=C2C3=C(O1)C4=CC=CC=C4N(C3=O)C)C |
| InChI | InChI=1S/C19H17NO2/c1-19(2)14-10-6-4-8-12(14)16-17(22-19)13-9-5-7-11-15(13)20(3)18(16)21/h4-11H,1-3H3 |
| InChI Key | OSJFEQKUWOUWHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H17NO2 |
| Molecular Weight | 291.30 g/mol |
| Exact Mass | 291.125928785 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,6,12-Trimethylisochromeno[4,3-c]quinolin-11-one](https://plantaedb.com/storage/docs/compounds/2023/07/6612-trimethylisochromeno43-cquinolin-11-one.jpg "2D Structure of 6,6,12-Trimethylisochromeno[4,3-c]quinolin-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.9004 | 90.04% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5875 | 58.75% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7400 | 74.00% |
| P-glycoprotein inhibitior | - | 0.7628 | 76.28% |
| P-glycoprotein substrate | - | 0.8110 | 81.10% |
| CYP3A4 substrate | + | 0.6454 | 64.54% |
| CYP2C9 substrate | - | 0.7920 | 79.20% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | - | 0.8703 | 87.03% |
| CYP2C9 inhibition | - | 0.7835 | 78.35% |
| CYP2C19 inhibition | + | 0.6487 | 64.87% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | + | 0.8411 | 84.11% |
| CYP2C8 inhibition | - | 0.8266 | 82.66% |
| CYP inhibitory promiscuity | - | 0.6976 | 69.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4574 | 45.74% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.7342 | 73.42% |
| Skin irritation | - | 0.8324 | 83.24% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5326 | 53.26% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6210 | 62.10% |
| skin sensitisation | - | 0.8483 | 84.83% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7309 | 73.09% |
| Acute Oral Toxicity (c) | III | 0.6558 | 65.58% |
| Estrogen receptor binding | + | 0.8779 | 87.79% |
| Androgen receptor binding | + | 0.6746 | 67.46% |
| Thyroid receptor binding | + | 0.7221 | 72.21% |
| Glucocorticoid receptor binding | + | 0.6983 | 69.83% |
| Aromatase binding | + | 0.7078 | 70.78% |
| PPAR gamma | + | 0.5814 | 58.14% |
| Honey bee toxicity | - | 0.9004 | 90.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.5224 | 52.24% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 94.41% | 89.76% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.82% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.18% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.09% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.36% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.74% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.48% | 91.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.99% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.86% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.02% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.85% | 93.65% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.36% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.51% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.92% | 80.78% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.50% | 96.25% |
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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| PubChem | 10017165 |
| NPASS | NPC226618 |
| LOTUS | LTS0192881 |
| wikiData | Q105198955 |