7,8-Dihydroxy-6-methoxy-4-methylindeno[1,2-b]pyridin-5-one
| Internal ID | 889de00e-a6fe-411d-81d5-65b223f10b46 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 7,8-dihydroxy-6-methoxy-4-methylindeno[1,2-b]pyridin-5-one |
| SMILES (Canonical) | CC1=C2C(=NC=C1)C3=CC(=C(C(=C3C2=O)OC)O)O |
| SMILES (Isomeric) | CC1=C2C(=NC=C1)C3=CC(=C(C(=C3C2=O)OC)O)O |
| InChI | InChI=1S/C14H11NO4/c1-6-3-4-15-11-7-5-8(16)12(17)14(19-2)10(7)13(18)9(6)11/h3-5,16-17H,1-2H3 |
| InChI Key | BLNHNGSPCSRCFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H11NO4 |
| Molecular Weight | 257.24 g/mol |
| Exact Mass | 257.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 79.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7,8-Dihydroxy-6-methoxy-4-methylindeno[1,2-b]pyridin-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/78-dihydroxy-6-methoxy-4-methylindeno12-bpyridin-5-one.jpg "2D Structure of 7,8-Dihydroxy-6-methoxy-4-methylindeno[1,2-b]pyridin-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | - | 0.5192 | 51.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6824 | 68.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9480 | 94.80% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8714 | 87.14% |
| P-glycoprotein inhibitior | - | 0.9295 | 92.95% |
| P-glycoprotein substrate | - | 0.8741 | 87.41% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8375 | 83.75% |
| CYP3A4 inhibition | - | 0.5811 | 58.11% |
| CYP2C9 inhibition | - | 0.9166 | 91.66% |
| CYP2C19 inhibition | - | 0.5516 | 55.16% |
| CYP2D6 inhibition | + | 0.5447 | 54.47% |
| CYP1A2 inhibition | + | 0.8402 | 84.02% |
| CYP2C8 inhibition | + | 0.6143 | 61.43% |
| CYP inhibitory promiscuity | - | 0.5916 | 59.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5381 | 53.81% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.7134 | 71.34% |
| Skin irritation | - | 0.8111 | 81.11% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | + | 0.7156 | 71.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6566 | 65.66% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6556 | 65.56% |
| skin sensitisation | - | 0.9134 | 91.34% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8556 | 85.56% |
| Acute Oral Toxicity (c) | III | 0.4890 | 48.90% |
| Estrogen receptor binding | + | 0.6144 | 61.44% |
| Androgen receptor binding | - | 0.5146 | 51.46% |
| Thyroid receptor binding | - | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | + | 0.7812 | 78.12% |
| Aromatase binding | + | 0.7364 | 73.64% |
| PPAR gamma | - | 0.5604 | 56.04% |
| Honey bee toxicity | - | 0.9622 | 96.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4469 | 44.69% |
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 | 97.61% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.93% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.17% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.12% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.22% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.09% | 96.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.55% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.28% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.42% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.77% | 94.42% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.17% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.37% | 96.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 83.65% | 96.47% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.61% | 93.65% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.02% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.97% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.39% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.35% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.91% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.15% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163037412 |
| LOTUS | LTS0245092 |
| wikiData | Q104938073 |