7-hydroxy-8-methoxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid
| Internal ID | 0bdebff9-acf8-4093-9ab9-15452ed60a99 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | 7-hydroxy-8-methoxy-3-methyl-10-oxochromeno[3,2-c]pyridine-9-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H11NO6/c1-6-3-9-7(5-16-6)13(18)11-10(22-9)4-8(17)14(21-2)12(11)15(19)20/h3-5,17H,1-2H3,(H,19,20) |
| InChI Key | YKFKVOZQQDHYCE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H11NO6 |
| Molecular Weight | 301.25 g/mol |
| Exact Mass | 301.05863707 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 7-hydroxy-8-methoxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid |
![2D Structure of 7-hydroxy-8-methoxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-8-methoxy-3-methyl-10-oxo-10h-chromeno32-cpyridine-9-carboxylic-acid.jpg "2D Structure of 7-hydroxy-8-methoxy-3-methyl-10-oxo-10H-chromeno[3,2-c]pyridine-9-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8842 | 88.42% |
| Caco-2 | + | 0.5429 | 54.29% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5614 | 56.14% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8493 | 84.93% |
| P-glycoprotein inhibitior | - | 0.7858 | 78.58% |
| P-glycoprotein substrate | - | 0.8311 | 83.11% |
| CYP3A4 substrate | + | 0.5195 | 51.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.8883 | 88.83% |
| CYP2C9 inhibition | - | 0.9526 | 95.26% |
| CYP2C19 inhibition | - | 0.7756 | 77.56% |
| CYP2D6 inhibition | - | 0.8686 | 86.86% |
| CYP1A2 inhibition | - | 0.6287 | 62.87% |
| CYP2C8 inhibition | + | 0.5293 | 52.93% |
| CYP inhibitory promiscuity | - | 0.8351 | 83.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5198 | 51.98% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.5644 | 56.44% |
| Skin irritation | - | 0.8278 | 82.78% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5771 | 57.71% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.9247 | 92.47% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8333 | 83.33% |
| Acute Oral Toxicity (c) | III | 0.5554 | 55.54% |
| Estrogen receptor binding | + | 0.6264 | 62.64% |
| Androgen receptor binding | + | 0.6414 | 64.14% |
| Thyroid receptor binding | - | 0.6620 | 66.20% |
| Glucocorticoid receptor binding | + | 0.9143 | 91.43% |
| Aromatase binding | + | 0.7853 | 78.53% |
| PPAR gamma | + | 0.7253 | 72.53% |
| Honey bee toxicity | - | 0.9099 | 90.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6534 | 65.34% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.10% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.14% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.89% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.56% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.32% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.15% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.70% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.24% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.54% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.46% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.48% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.28% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.02% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.50% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.05% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.01% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73349168 |
| LOTUS | LTS0195094 |
| wikiData | Q77310961 |