Bassianin
| Internal ID | 7d4b7b12-2e12-4161-926a-c094c79caaf1 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | 3-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27,29H,4H2,1-3H3/b7-5+,8-6+,16-13+ |
| InChI Key | LJUJZTYMRBJWDZ-ZDNNFFFZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H25NO5 |
| Molecular Weight | 395.40 g/mol |
| Exact Mass | 395.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 98.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| 54278-73-8 |
| 3-[(2E,4E,6E)-6,8-dimethyldeca-2,4,6-trienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9327 | 93.27% |
| Caco-2 | - | 0.6644 | 66.44% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5593 | 55.93% |
| OATP2B1 inhibitior | - | 0.5770 | 57.70% |
| OATP1B1 inhibitior | + | 0.7622 | 76.22% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9298 | 92.98% |
| P-glycoprotein inhibitior | - | 0.5922 | 59.22% |
| P-glycoprotein substrate | - | 0.6391 | 63.91% |
| CYP3A4 substrate | + | 0.5817 | 58.17% |
| CYP2C9 substrate | + | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.7772 | 77.72% |
| CYP2C9 inhibition | - | 0.5353 | 53.53% |
| CYP2C19 inhibition | - | 0.5442 | 54.42% |
| CYP2D6 inhibition | - | 0.8454 | 84.54% |
| CYP1A2 inhibition | - | 0.6359 | 63.59% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.5142 | 51.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4655 | 46.55% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8814 | 88.14% |
| Skin irritation | - | 0.8030 | 80.30% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3595 | 35.95% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8279 | 82.79% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7053 | 70.53% |
| Nephrotoxicity | - | 0.6836 | 68.36% |
| Acute Oral Toxicity (c) | III | 0.6014 | 60.14% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.7515 | 75.15% |
| Thyroid receptor binding | + | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | + | 0.7382 | 73.82% |
| Aromatase binding | - | 0.4945 | 49.45% |
| PPAR gamma | + | 0.8180 | 81.80% |
| Honey bee toxicity | - | 0.9158 | 91.58% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.68% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.55% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.29% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.96% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.27% | 98.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.09% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.73% | 93.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.67% | 94.75% |
| CHEMBL268 | P43235 | Cathepsin K | 82.13% | 96.85% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.02% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54714264 |
| LOTUS | LTS0228785 |
| wikiData | Q77381630 |