Nigerapyrone B
| Internal ID | a476fdb6-c2c8-4d72-8486-5983a26ecbe9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives |
| IUPAC Name | 6-(3,5-dimethyl-2-phenylphenyl)-4-methoxy-3-methylpyran-2-one |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)C2=CC(=C(C(=O)O2)C)OC)C3=CC=CC=C3)C |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)C2=CC(=C(C(=O)O2)C)OC)C3=CC=CC=C3)C |
| InChI | InChI=1S/C21H20O3/c1-13-10-14(2)20(16-8-6-5-7-9-16)17(11-13)19-12-18(23-4)15(3)21(22)24-19/h5-12H,1-4H3 |
| InChI Key | GORRUIALEVAHBX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O3 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEBI:69257 |
| CHEMBL1823130 |
| DTXSID401149942 |
| Q27137596 |
| 6-(4,6-dimethylbiphenyl-2-yl)-4-methoxy-3-methyl-2H-pyran-2-one |
| 2H-Pyran-2-one, 6-(4,6-dimethyl[1,1'-biphenyl]-2-yl)-4-methoxy-3-methyl- |
| 1318240-73-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8737 | 87.37% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8973 | 89.73% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9772 | 97.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8604 | 86.04% |
| P-glycoprotein inhibitior | + | 0.9302 | 93.02% |
| P-glycoprotein substrate | - | 0.8944 | 89.44% |
| CYP3A4 substrate | + | 0.5156 | 51.56% |
| 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 | + | 0.6599 | 65.99% |
| 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 | - | 0.7246 | 72.46% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9875 | 98.75% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7406 | 74.06% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.5834 | 58.34% |
| 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 | - | 0.6181 | 61.81% |
| Acute Oral Toxicity (c) | III | 0.6532 | 65.32% |
| Estrogen receptor binding | + | 0.9678 | 96.78% |
| Androgen receptor binding | + | 0.8647 | 86.47% |
| Thyroid receptor binding | + | 0.6497 | 64.97% |
| Glucocorticoid receptor binding | + | 0.8656 | 86.56% |
| Aromatase binding | + | 0.8694 | 86.94% |
| PPAR gamma | + | 0.7905 | 79.05% |
| Honey bee toxicity | - | 0.8329 | 83.29% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 97.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.09% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.97% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.90% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.25% | 99.23% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 89.26% | 95.72% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.48% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.29% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.90% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.57% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.96% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.28% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.97% | 93.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.46% | 96.67% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 80.37% | 85.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53483952 |
| LOTUS | LTS0212709 |
| wikiData | Q27137596 |