7-(2-Hydroxy-3-methylbutyl)-6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one
| Internal ID | cce300e4-7eb1-435d-88ff-e2f8e60f9ceb |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 7-(2-hydroxy-3-methylbutyl)-6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one |
| SMILES (Canonical) | CC(C)C(CC1=C(C2=C(C3=C(C=C2)OCO3)N(C1=O)C)OC)O |
| SMILES (Isomeric) | CC(C)C(CC1=C(C2=C(C3=C(C=C2)OCO3)N(C1=O)C)OC)O |
| InChI | InChI=1S/C17H21NO5/c1-9(2)12(19)7-11-15(21-4)10-5-6-13-16(23-8-22-13)14(10)18(3)17(11)20/h5-6,9,12,19H,7-8H2,1-4H3 |
| InChI Key | LXAKVAMGOVENJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H21NO5 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-(2-Hydroxy-3-methylbutyl)-6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-2-hydroxy-3-methylbutyl-6-methoxy-9-methyl-13dioxolo45-hquinolin-8-one.jpg "2D Structure of 7-(2-Hydroxy-3-methylbutyl)-6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8594 | 85.94% |
| Caco-2 | + | 0.8460 | 84.60% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4349 | 43.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4579 | 45.79% |
| P-glycoprotein inhibitior | - | 0.8376 | 83.76% |
| P-glycoprotein substrate | - | 0.7810 | 78.10% |
| CYP3A4 substrate | + | 0.5358 | 53.58% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8235 | 82.35% |
| CYP3A4 inhibition | + | 0.5274 | 52.74% |
| CYP2C9 inhibition | - | 0.7907 | 79.07% |
| CYP2C19 inhibition | - | 0.6256 | 62.56% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | + | 0.6981 | 69.81% |
| CYP2C8 inhibition | - | 0.9209 | 92.09% |
| CYP inhibitory promiscuity | - | 0.5459 | 54.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5277 | 52.77% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.6851 | 68.51% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5190 | 51.90% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5337 | 53.37% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8209 | 82.09% |
| Acute Oral Toxicity (c) | III | 0.6688 | 66.88% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.5477 | 54.77% |
| Thyroid receptor binding | + | 0.6643 | 66.43% |
| Glucocorticoid receptor binding | + | 0.7253 | 72.53% |
| Aromatase binding | - | 0.7376 | 73.76% |
| PPAR gamma | + | 0.5993 | 59.93% |
| Honey bee toxicity | - | 0.8923 | 89.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.3986 | 39.86% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 99.29% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.70% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.96% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.19% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.64% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.26% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.93% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.84% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.26% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162897541 |
| LOTUS | LTS0145483 |
| wikiData | Q105158717 |