nigerapyrone A
| Internal ID | 770c22ef-f957-4edf-9388-a84fa874ae5b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives |
| IUPAC Name | 6-(3,5-dimethyl-2-phenylphenyl)-4-methoxypyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O3/c1-13-9-14(2)20(15-7-5-4-6-8-15)17(10-13)18-11-16(22-3)12-19(21)23-18/h4-12H,1-3H3 |
| InChI Key | PKGPVVFVJPDDHE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEBI:69256 |
| CHEMBL1823129 |
| DTXSID801173820 |
| Q27137595 |
| 6-(4,6-dimethylbiphenyl-2-yl)-4-methoxy-2H-pyran-2-one |
| 2H-Pyran-2-one, 6-(4,6-dimethyl[1,1'-biphenyl]-2-yl)-4-methoxy- |
| 1318240-72-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.9207 | 92.07% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8973 | 89.73% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9772 | 97.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8731 | 87.31% |
| P-glycoprotein inhibitior | + | 0.8856 | 88.56% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.5059 | 50.59% |
| CYP2C9 substrate | - | 0.6794 | 67.94% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.9252 | 92.52% |
| CYP2C9 inhibition | - | 0.7798 | 77.98% |
| CYP2C19 inhibition | + | 0.7035 | 70.35% |
| CYP2D6 inhibition | - | 0.9669 | 96.69% |
| CYP1A2 inhibition | + | 0.7865 | 78.65% |
| CYP2C8 inhibition | + | 0.5792 | 57.92% |
| CYP inhibitory promiscuity | + | 0.8014 | 80.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8813 | 88.13% |
| Carcinogenicity (trinary) | Non-required | 0.5463 | 54.63% |
| Eye corrosion | - | 0.9452 | 94.52% |
| Eye irritation | - | 0.6535 | 65.35% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9875 | 98.75% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6447 | 64.47% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9690 | 96.90% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5881 | 58.81% |
| Acute Oral Toxicity (c) | III | 0.6532 | 65.32% |
| Estrogen receptor binding | + | 0.9608 | 96.08% |
| Androgen receptor binding | + | 0.9355 | 93.55% |
| Thyroid receptor binding | + | 0.5885 | 58.85% |
| Glucocorticoid receptor binding | + | 0.8741 | 87.41% |
| Aromatase binding | + | 0.8867 | 88.67% |
| PPAR gamma | + | 0.8363 | 83.63% |
| Honey bee toxicity | - | 0.8827 | 88.27% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
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 | 97.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.04% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.01% | 99.15% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 93.69% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.62% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.51% | 86.33% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 91.72% | 95.72% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.63% | 93.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.41% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.14% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.11% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.20% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 87.84% | 89.76% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.52% | 92.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.53% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.28% | 81.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.13% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53493727 |
| LOTUS | LTS0140913 |
| wikiData | Q27137595 |