Peniphenone B
| Internal ID | 89c067e7-649f-494a-8871-f6dd00b13b8e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-6-(3,4-dihydroxyphenyl)-4-hydroxypyran-2-one |
| SMILES (Canonical) | CC1=CC(=C(C(=C1O)CC2=C(C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O)C(=O)C |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1O)CC2=C(C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O)C(=O)C |
| InChI | InChI=1S/C21H18O8/c1-9-5-12(10(2)22)20(27)14(19(9)26)7-13-16(24)8-18(29-21(13)28)11-3-4-15(23)17(25)6-11/h3-6,8,23-27H,7H2,1-2H3 |
| InChI Key | DMQKBLQAFZIXPZ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H18O8 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| CHEMBL3235985 |
| BDBM50525978 |
| 3-[(3-acetyl-2,6-dihydroxy-5-methyl-phenyl)methyl]-6-(3,4-dihydroxyphenyl)-4-hydroxy-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5440 | 54.40% |
| Caco-2 | - | 0.7245 | 72.45% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7431 | 74.31% |
| OATP2B1 inhibitior | + | 0.5806 | 58.06% |
| OATP1B1 inhibitior | + | 0.8518 | 85.18% |
| OATP1B3 inhibitior | + | 0.8386 | 83.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7525 | 75.25% |
| P-glycoprotein inhibitior | - | 0.6497 | 64.97% |
| P-glycoprotein substrate | - | 0.8307 | 83.07% |
| CYP3A4 substrate | + | 0.5341 | 53.41% |
| CYP2C9 substrate | + | 0.8317 | 83.17% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.8399 | 83.99% |
| CYP2C9 inhibition | - | 0.7667 | 76.67% |
| CYP2C19 inhibition | - | 0.9129 | 91.29% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.8950 | 89.50% |
| CYP2C8 inhibition | + | 0.7183 | 71.83% |
| CYP inhibitory promiscuity | - | 0.7909 | 79.09% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7317 | 73.17% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.6576 | 65.76% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4122 | 41.22% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.5469 | 54.69% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8873 | 88.73% |
| Acute Oral Toxicity (c) | III | 0.5628 | 56.28% |
| Estrogen receptor binding | + | 0.9375 | 93.75% |
| Androgen receptor binding | + | 0.7939 | 79.39% |
| Thyroid receptor binding | + | 0.5161 | 51.61% |
| Glucocorticoid receptor binding | + | 0.8482 | 84.82% |
| Aromatase binding | + | 0.5330 | 53.30% |
| PPAR gamma | + | 0.8261 | 82.61% |
| Honey bee toxicity | - | 0.8706 | 87.06% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 98.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.82% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.73% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.84% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.66% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.38% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.07% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.38% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.86% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.80% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.70% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.42% | 81.11% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.99% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.99% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.93% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.61% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.46% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86302284 |
| LOTUS | LTS0169093 |
| wikiData | Q77376689 |