8-methoxy-4-methyl-5H-indeno[3,2-b]pyridine-5,9-diol
| Internal ID | 70be9576-9ab7-448d-8511-ba1683c39130 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 8-methoxy-4-methyl-5H-indeno[3,2-b]pyridine-5,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H13NO3/c1-7-5-6-15-12-10(7)13(16)8-3-4-9(18-2)14(17)11(8)12/h3-6,13,16-17H,1-2H3 |
| InChI Key | ORKSTLTYNKUVPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H13NO3 |
| Molecular Weight | 243.26 g/mol |
| Exact Mass | 243.08954328 g/mol |
| Topological Polar Surface Area (TPSA) | 62.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 8-methoxy-4-methyl-5H-indeno[3,2-b]pyridine-5,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/8-methoxy-4-methyl-5h-indeno32-bpyridine-59-diol.jpg "2D Structure of 8-methoxy-4-methyl-5H-indeno[3,2-b]pyridine-5,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.7394 | 73.94% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7595 | 75.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9407 | 94.07% |
| OATP1B3 inhibitior | + | 0.9649 | 96.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6023 | 60.23% |
| P-glycoprotein inhibitior | - | 0.9161 | 91.61% |
| P-glycoprotein substrate | - | 0.7498 | 74.98% |
| CYP3A4 substrate | + | 0.5799 | 57.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7223 | 72.23% |
| CYP3A4 inhibition | + | 0.5115 | 51.15% |
| CYP2C9 inhibition | - | 0.5983 | 59.83% |
| CYP2C19 inhibition | + | 0.8252 | 82.52% |
| CYP2D6 inhibition | + | 0.7870 | 78.70% |
| CYP1A2 inhibition | + | 0.8302 | 83.02% |
| CYP2C8 inhibition | + | 0.8400 | 84.00% |
| CYP inhibitory promiscuity | + | 0.7249 | 72.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9510 | 95.10% |
| Carcinogenicity (trinary) | Non-required | 0.4745 | 47.45% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8357 | 83.57% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5665 | 56.65% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.9006 | 90.06% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8118 | 81.18% |
| Acute Oral Toxicity (c) | III | 0.5388 | 53.88% |
| Estrogen receptor binding | + | 0.7563 | 75.63% |
| Androgen receptor binding | + | 0.5450 | 54.50% |
| Thyroid receptor binding | + | 0.7021 | 70.21% |
| Glucocorticoid receptor binding | + | 0.9003 | 90.03% |
| Aromatase binding | + | 0.7173 | 71.73% |
| PPAR gamma | + | 0.7017 | 70.17% |
| Honey bee toxicity | - | 0.9579 | 95.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6158 | 61.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.99% | 91.49% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 92.45% | 89.32% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.92% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.63% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.03% | 89.62% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 88.52% | 94.03% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 88.28% | 86.79% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.69% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.48% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.73% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.36% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.35% | 93.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.85% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.62% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.08% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136005059 |
| LOTUS | LTS0155866 |
| wikiData | Q105198017 |