7-Hydroxy-8,9-dimethoxy-4-methyl-5H-indeno(1,2-b)pyridin-5-one
| Internal ID | c8ca5fd0-e5a1-44f4-82b3-89720074320e |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 7-hydroxy-8,9-dimethoxy-4-methylindeno[1,2-b]pyridin-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H13NO4/c1-7-4-5-16-12-10(7)13(18)8-6-9(17)14(19-2)15(20-3)11(8)12/h4-6,17H,1-3H3 |
| InChI Key | BZDOUYRDEWHTCN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H13NO4 |
| Molecular Weight | 271.27 g/mol |
| Exact Mass | 271.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 68.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 111316-27-9 |
| F33SQ49WKW |
| 7-Hydroxy-8,9-dimethoxy-4-methyl-5H-indeno(1,2-b)pyridin-5-one |
| 5H-Indeno(1,2-b)pyridin-5-one, 7-hydroxy-8,9-dimethoxy-4-methyl- |
| UNII-F33SQ49WKW |
| CHEMBL449820 |
| DTXSID70912106 |
| 7-HYDROXY-5,6-DIMETHOXYONYCHINE |
| Q15410901 |
| 7-hydroxy-8,9-dimethoxy-4-methylindeno[1,2-b]pyridin-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.5250 | 52.50% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7102 | 71.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9605 | 96.05% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6956 | 69.56% |
| P-glycoprotein inhibitior | - | 0.9120 | 91.20% |
| P-glycoprotein substrate | - | 0.9140 | 91.40% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8318 | 83.18% |
| CYP3A4 inhibition | + | 0.6661 | 66.61% |
| CYP2C9 inhibition | - | 0.9555 | 95.55% |
| CYP2C19 inhibition | + | 0.5306 | 53.06% |
| CYP2D6 inhibition | - | 0.5578 | 55.78% |
| CYP1A2 inhibition | + | 0.8132 | 81.32% |
| CYP2C8 inhibition | + | 0.4579 | 45.79% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5021 | 50.21% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | + | 0.8048 | 80.48% |
| Skin irritation | - | 0.8310 | 83.10% |
| Skin corrosion | - | 0.9826 | 98.26% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5461 | 54.61% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | + | 0.6181 | 61.81% |
| skin sensitisation | - | 0.9377 | 93.77% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8327 | 83.27% |
| Acute Oral Toxicity (c) | II | 0.4424 | 44.24% |
| Estrogen receptor binding | + | 0.6004 | 60.04% |
| Androgen receptor binding | - | 0.6272 | 62.72% |
| Thyroid receptor binding | - | 0.5528 | 55.28% |
| Glucocorticoid receptor binding | + | 0.7852 | 78.52% |
| Aromatase binding | + | 0.7384 | 73.84% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.9636 | 96.36% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.4902 | 49.02% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.79% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.40% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.34% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.37% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 88.95% | 86.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.93% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.83% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.62% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.71% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.46% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.28% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.22% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.27% | 93.65% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.71% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.06% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.00% | 94.75% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.81% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.10% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 130672 |
| LOTUS | LTS0095205 |
| wikiData | Q104397316 |