10-Hydroxy-4-(hydroxymethyl)-6-methyl-8-methylidene-1,9-dihydropyrido[3,2-g]quinolin-2-one
| Internal ID | ef784561-1ef2-41b0-b7c0-7fec7b9757fd |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > 4-quinolinemethanols |
| IUPAC Name | 10-hydroxy-4-(hydroxymethyl)-6-methyl-8-methylidene-1,9-dihydropyrido[3,2-g]quinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14N2O3/c1-7-3-8(2)16-13-10(7)5-11-9(6-18)4-12(19)17-14(11)15(13)20/h3-5,16,18,20H,2,6H2,1H3,(H,17,19) |
| InChI Key | ADJCWYMIFUCCRW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14N2O3 |
| Molecular Weight | 270.28 g/mol |
| Exact Mass | 270.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 81.60 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-4-(hydroxymethyl)-6-methyl-8-methylidene-1,9-dihydropyrido[3,2-g]quinolin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/10-hydroxy-4-hydroxymethyl-6-methyl-8-methylidene-19-dihydropyrido32-gquinolin-2-one.jpg "2D Structure of 10-Hydroxy-4-(hydroxymethyl)-6-methyl-8-methylidene-1,9-dihydropyrido[3,2-g]quinolin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9387 | 93.87% |
| Caco-2 | - | 0.6355 | 63.55% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5895 | 58.95% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6551 | 65.51% |
| P-glycoprotein inhibitior | - | 0.9180 | 91.80% |
| P-glycoprotein substrate | - | 0.6562 | 65.62% |
| CYP3A4 substrate | + | 0.6152 | 61.52% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | + | 0.5697 | 56.97% |
| CYP2C9 inhibition | + | 0.5265 | 52.65% |
| CYP2C19 inhibition | + | 0.5171 | 51.71% |
| CYP2D6 inhibition | - | 0.8440 | 84.40% |
| CYP1A2 inhibition | + | 0.6389 | 63.89% |
| CYP2C8 inhibition | - | 0.7253 | 72.53% |
| CYP inhibitory promiscuity | + | 0.6120 | 61.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8090 | 80.90% |
| Skin irritation | - | 0.8129 | 81.29% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7099 | 70.99% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5478 | 54.78% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6568 | 65.68% |
| Acute Oral Toxicity (c) | III | 0.6212 | 62.12% |
| Estrogen receptor binding | + | 0.7595 | 75.95% |
| Androgen receptor binding | + | 0.6857 | 68.57% |
| Thyroid receptor binding | - | 0.4916 | 49.16% |
| Glucocorticoid receptor binding | + | 0.7458 | 74.58% |
| Aromatase binding | + | 0.7825 | 78.25% |
| PPAR gamma | + | 0.8063 | 80.63% |
| Honey bee toxicity | - | 0.9022 | 90.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7031 | 70.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.29% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.99% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.54% | 94.80% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.06% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.19% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.54% | 97.28% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.27% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.21% | 93.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.13% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.73% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.51% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
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 | 163107053 |
| LOTUS | LTS0256254 |
| wikiData | Q104909611 |