(+/-)-Penifupyrone
| Internal ID | 4b3b6e35-18c4-4f87-961b-04b27f8a0452 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones |
| IUPAC Name | methyl 3,5-dimethoxy-2-(5-methyl-7-oxo-5,6-dihydrofuro[3,2-b]pyran-3-carbonyl)benzoate |
| SMILES (Canonical) | CC1CC(=O)C2=C(O1)C(=CO2)C(=O)C3=C(C=C(C=C3OC)OC)C(=O)OC |
| SMILES (Isomeric) | CC1CC(=O)C2=C(O1)C(=CO2)C(=O)C3=C(C=C(C=C3OC)OC)C(=O)OC |
| InChI | InChI=1S/C19H18O8/c1-9-5-13(20)18-17(27-9)12(8-26-18)16(21)15-11(19(22)25-4)6-10(23-2)7-14(15)24-3/h6-9H,5H2,1-4H3 |
| InChI Key | BLDKOKNYBYRQGV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H18O8 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| (+/-)-penifupyrone |
| BDBM50104669 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.7755 | 77.55% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6515 | 65.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9371 | 93.71% |
| P-glycoprotein inhibitior | + | 0.7645 | 76.45% |
| P-glycoprotein substrate | - | 0.6962 | 69.62% |
| CYP3A4 substrate | + | 0.5715 | 57.15% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.7412 | 74.12% |
| CYP2C9 inhibition | - | 0.9018 | 90.18% |
| CYP2C19 inhibition | - | 0.6480 | 64.80% |
| CYP2D6 inhibition | - | 0.8443 | 84.43% |
| CYP1A2 inhibition | + | 0.7273 | 72.73% |
| CYP2C8 inhibition | + | 0.4949 | 49.49% |
| CYP inhibitory promiscuity | - | 0.6561 | 65.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.3662 | 36.62% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.7130 | 71.30% |
| Skin irritation | - | 0.8340 | 83.40% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6670 | 66.70% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6117 | 61.17% |
| skin sensitisation | - | 0.7804 | 78.04% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6948 | 69.48% |
| Acute Oral Toxicity (c) | III | 0.3638 | 36.38% |
| Estrogen receptor binding | + | 0.8501 | 85.01% |
| Androgen receptor binding | + | 0.6436 | 64.36% |
| Thyroid receptor binding | + | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | + | 0.8906 | 89.06% |
| Aromatase binding | + | 0.6176 | 61.76% |
| PPAR gamma | + | 0.6892 | 68.92% |
| Honey bee toxicity | - | 0.8240 | 82.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9606 | 96.06% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.18% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.42% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.98% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.23% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.06% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.58% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.95% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.87% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.51% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.54% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.60% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.58% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122182016 |
| LOTUS | LTS0261537 |
| wikiData | Q77381389 |