Xylopyridine A
| Internal ID | 45d13f6c-3d97-4470-8368-1fe30d36143f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | (5E)-5-chromeno[2,3-c]pyridin-5-ylidenechromeno[2,3-c]pyridine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H14N2O2/c1-3-7-19-15(5-1)23(17-9-11-25-13-21(17)27-19)24-16-6-2-4-8-20(16)28-22-14-26-12-10-18(22)24/h1-14H/b24-23+ |
| InChI Key | UDNTYFHPLXXPLF-WCWDXBQESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H14N2O2 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.105527694 g/mol |
| Topological Polar Surface Area (TPSA) | 44.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (5E)-5-chromeno(2,3-c)pyridin-5-ylidenechromeno(2,3-c)pyridine |
| (5E)-5-chromeno[2,3-c]pyridin-5-ylidenechromeno[2,3-c]pyridine |
| RefChem:195545 |
| SCHEMBL17115222 |
| CHEBI:204932 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6499 | 64.99% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5360 | 53.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9474 | 94.74% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8469 | 84.69% |
| P-glycoprotein inhibitior | - | 0.6010 | 60.10% |
| P-glycoprotein substrate | - | 0.9464 | 94.64% |
| CYP3A4 substrate | - | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7734 | 77.34% |
| CYP3A4 inhibition | + | 0.7865 | 78.65% |
| CYP2C9 inhibition | + | 0.8732 | 87.32% |
| CYP2C19 inhibition | + | 0.8730 | 87.30% |
| CYP2D6 inhibition | - | 0.7127 | 71.27% |
| CYP1A2 inhibition | + | 0.9093 | 90.93% |
| CYP2C8 inhibition | + | 0.8105 | 81.05% |
| CYP inhibitory promiscuity | + | 0.9764 | 97.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8713 | 87.13% |
| Carcinogenicity (trinary) | Non-required | 0.7501 | 75.01% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | + | 0.8932 | 89.32% |
| Skin irritation | - | 0.6173 | 61.73% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.6199 | 61.99% |
| skin sensitisation | - | 0.7249 | 72.49% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4947 | 49.47% |
| Acute Oral Toxicity (c) | III | 0.5908 | 59.08% |
| Estrogen receptor binding | + | 0.7968 | 79.68% |
| Androgen receptor binding | + | 0.7988 | 79.88% |
| Thyroid receptor binding | + | 0.8226 | 82.26% |
| Glucocorticoid receptor binding | + | 0.7818 | 78.18% |
| Aromatase binding | + | 0.9158 | 91.58% |
| PPAR gamma | + | 0.8305 | 83.05% |
| Honey bee toxicity | - | 0.8415 | 84.15% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6644 | 66.44% |
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 | 91.15% | 91.49% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 88.17% | 91.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.56% | 93.65% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 85.49% | 93.81% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 85.20% | 95.72% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 85.13% | 97.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.66% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.41% | 94.62% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.28% | 88.84% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.16% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.39% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.71% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 42625154 |
| LOTUS | LTS0060364 |
| wikiData | Q77421019 |