Yaequinolone J1
| Internal ID | bfbeaa08-1519-46be-ab9c-b82f59f58c12 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26-,27+/m0/s1 |
| InChI Key | CPWPNTRWIIAFEG-DOEKTCAHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H31NO5 |
| Molecular Weight | 449.50 g/mol |
| Exact Mass | 449.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 77.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| Jaequinolone J1 |
| DTXSID701028416 |
| (2S,9R,10R)-10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,9-dihydropyrano[2,3-f]quinolin-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9534 | 95.34% |
| Caco-2 | - | 0.5597 | 55.97% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4688 | 46.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8237 | 82.37% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.9971 | 99.71% |
| P-glycoprotein inhibitior | + | 0.8820 | 88.20% |
| P-glycoprotein substrate | - | 0.5162 | 51.62% |
| CYP3A4 substrate | + | 0.7098 | 70.98% |
| CYP2C9 substrate | + | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8064 | 80.64% |
| CYP3A4 inhibition | - | 0.5124 | 51.24% |
| CYP2C9 inhibition | - | 0.6502 | 65.02% |
| CYP2C19 inhibition | - | 0.6717 | 67.17% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.7188 | 71.88% |
| CYP2C8 inhibition | + | 0.6375 | 63.75% |
| CYP inhibitory promiscuity | + | 0.5933 | 59.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6037 | 60.37% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7856 | 78.56% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8375 | 83.75% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5017 | 50.17% |
| skin sensitisation | - | 0.8426 | 84.26% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6194 | 61.94% |
| Acute Oral Toxicity (c) | III | 0.6120 | 61.20% |
| Estrogen receptor binding | + | 0.8358 | 83.58% |
| Androgen receptor binding | + | 0.7730 | 77.30% |
| Thyroid receptor binding | + | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | + | 0.8689 | 86.89% |
| Aromatase binding | + | 0.7051 | 70.51% |
| PPAR gamma | + | 0.8294 | 82.94% |
| Honey bee toxicity | - | 0.7978 | 79.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8767 | 87.67% |
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 | 99.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.77% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.69% | 92.88% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.53% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.40% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.79% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.73% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.43% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.07% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.47% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.15% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.90% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.29% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.03% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.21% | 97.28% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.99% | 91.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.90% | 91.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.28% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11655315 |
| LOTUS | LTS0035709 |
| wikiData | Q105103046 |