6-Methyl-1,3-dioxolo[4,5-g]isoquinolin-6-ium
| Internal ID | 00b68da8-e1aa-4cfb-98b7-3590fbc717b7 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives |
| IUPAC Name | 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
| SMILES (Canonical) | C[N+]1=CC2=CC3=C(C=C2C=C1)OCO3 |
| SMILES (Isomeric) | C[N+]1=CC2=CC3=C(C=C2C=C1)OCO3 |
| InChI | InChI=1S/C11H10NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h2-6H,7H2,1H3/q+1 |
| InChI Key | ZXYANCMKJJXEBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10NO2+ |
| Molecular Weight | 188.20 g/mol |
| Exact Mass | 188.071153562 g/mol |
| Topological Polar Surface Area (TPSA) | 22.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6-Methyl-1,3-dioxolo[4,5-g]isoquinolin-6-ium](https://plantaedb.com/storage/docs/compounds/2023/07/6-methyl-13-dioxolo45-gisoquinolin-6-ium.jpg "2D Structure of 6-Methyl-1,3-dioxolo[4,5-g]isoquinolin-6-ium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8985 | 89.85% |
| Caco-2 | + | 0.9387 | 93.87% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5856 | 58.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9662 | 96.62% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7348 | 73.48% |
| BSEP inhibitior | - | 0.6778 | 67.78% |
| P-glycoprotein inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein substrate | - | 0.9653 | 96.53% |
| CYP3A4 substrate | - | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8031 | 80.31% |
| CYP3A4 inhibition | + | 0.5100 | 51.00% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | + | 0.7329 | 73.29% |
| CYP2D6 inhibition | + | 0.8949 | 89.49% |
| CYP1A2 inhibition | + | 0.8924 | 89.24% |
| CYP2C8 inhibition | - | 0.9275 | 92.75% |
| CYP inhibitory promiscuity | + | 0.8623 | 86.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4375 | 43.75% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | + | 0.7275 | 72.75% |
| Skin irritation | - | 0.6249 | 62.49% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6675 | 66.75% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8058 | 80.58% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6837 | 68.37% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | - | 0.6250 | 62.50% |
| Androgen receptor binding | + | 0.6109 | 61.09% |
| Thyroid receptor binding | - | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | - | 0.7855 | 78.55% |
| Aromatase binding | - | 0.7128 | 71.28% |
| PPAR gamma | - | 0.6776 | 67.76% |
| Honey bee toxicity | - | 0.9125 | 91.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.6152 | 61.52% |
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 | 96.08% | 92.51% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.34% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.27% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.01% | 94.73% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.33% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.63% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.51% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.70% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.58% | 93.99% |
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