Karimunone B
| Internal ID | 6b708744-34e5-4c4f-9513-4e87dccb18ce |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-8-hydroxy-6-methoxyisochromen-1-one |
| SMILES (Canonical) | CC(=O)C1=C(C=C(C=C1O)O)CC2=CC3=CC(=CC(=C3C(=O)O2)O)OC |
| SMILES (Isomeric) | CC(=O)C1=C(C=C(C=C1O)O)CC2=CC3=CC(=CC(=C3C(=O)O2)O)OC |
| InChI | InChI=1S/C19H16O7/c1-9(20)17-10(3-12(21)7-15(17)22)5-14-6-11-4-13(25-2)8-16(23)18(11)19(24)26-14/h3-4,6-8,21-23H,5H2,1-2H3 |
| InChI Key | UDNRRTYWORVLAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6750 | 67.50% |
| Caco-2 | + | 0.8205 | 82.05% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6973 | 69.73% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7965 | 79.65% |
| P-glycoprotein inhibitior | - | 0.6499 | 64.99% |
| P-glycoprotein substrate | - | 0.8080 | 80.80% |
| CYP3A4 substrate | + | 0.5612 | 56.12% |
| CYP2C9 substrate | + | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.6043 | 60.43% |
| CYP2C9 inhibition | + | 0.6049 | 60.49% |
| CYP2C19 inhibition | - | 0.8060 | 80.60% |
| CYP2D6 inhibition | - | 0.7455 | 74.55% |
| CYP1A2 inhibition | - | 0.6693 | 66.93% |
| CYP2C8 inhibition | + | 0.4916 | 49.16% |
| CYP inhibitory promiscuity | + | 0.5304 | 53.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.6221 | 62.21% |
| Skin irritation | - | 0.8135 | 81.35% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4716 | 47.16% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9374 | 93.74% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5789 | 57.89% |
| Acute Oral Toxicity (c) | I | 0.3789 | 37.89% |
| Estrogen receptor binding | + | 0.9204 | 92.04% |
| Androgen receptor binding | + | 0.6930 | 69.30% |
| Thyroid receptor binding | - | 0.5506 | 55.06% |
| Glucocorticoid receptor binding | + | 0.8156 | 81.56% |
| Aromatase binding | + | 0.6450 | 64.50% |
| PPAR gamma | + | 0.8140 | 81.40% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9104 | 91.04% |
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 | 99.34% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.69% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.69% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.22% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.13% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.29% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.09% | 96.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.60% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.59% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.30% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.35% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.25% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.78% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.34% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.75% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.49% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.79% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.49% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683554 |
| LOTUS | LTS0052741 |
| wikiData | Q105270433 |