7-hydroxy-9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one
| Internal ID | 81429e9f-e17c-4fc1-ba3c-f7e2b9e5d366 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines |
| IUPAC Name | 7-hydroxy-9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C3=C(C(=CC(=C3)OC)O)NC2=O)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C3=C(C(=CC(=C3)OC)O)NC2=O)C |
| InChI | InChI=1S/C15H15NO4/c1-15(2)5-4-9-13(20-15)10-6-8(19-3)7-11(17)12(10)16-14(9)18/h4-7,17H,1-3H3,(H,16,18) |
| InChI Key | DRLFIIKUFVTCIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H15NO4 |
| Molecular Weight | 273.28 g/mol |
| Exact Mass | 273.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-9-methoxy-22-dimethyl-6h-pyrano32-cquinolin-5-one.jpg "2D Structure of 7-hydroxy-9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.5164 | 51.64% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6379 | 63.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6094 | 60.94% |
| P-glycoprotein inhibitior | - | 0.8435 | 84.35% |
| P-glycoprotein substrate | - | 0.7530 | 75.30% |
| CYP3A4 substrate | + | 0.5695 | 56.95% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.8424 | 84.24% |
| CYP2C9 inhibition | - | 0.7538 | 75.38% |
| CYP2C19 inhibition | - | 0.6486 | 64.86% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | + | 0.6717 | 67.17% |
| CYP2C8 inhibition | - | 0.6534 | 65.34% |
| CYP inhibitory promiscuity | - | 0.7427 | 74.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5478 | 54.78% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | + | 0.7986 | 79.86% |
| Skin irritation | - | 0.8448 | 84.48% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6309 | 63.09% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6576 | 65.76% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5481 | 54.81% |
| Acute Oral Toxicity (c) | III | 0.6480 | 64.80% |
| Estrogen receptor binding | + | 0.9273 | 92.73% |
| Androgen receptor binding | + | 0.6056 | 60.56% |
| Thyroid receptor binding | + | 0.7098 | 70.98% |
| Glucocorticoid receptor binding | + | 0.8644 | 86.44% |
| Aromatase binding | + | 0.8620 | 86.20% |
| PPAR gamma | + | 0.8458 | 84.58% |
| Honey bee toxicity | - | 0.7287 | 72.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6525 | 65.25% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.19% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.16% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.08% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.37% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.37% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.06% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.30% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.77% | 93.40% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.70% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.03% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.53% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162923344 |
| LOTUS | LTS0048727 |
| wikiData | Q104987460 |