Penicillixanthone
| Internal ID | 6bf62771-26b0-409a-b0a7-f35a11f68945 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 5,7-dichloro-3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H10Cl2O6/c1-5-11(17)14(21)10-13(20)9-7(16(22)23-2)3-6(19)4-8(9)24-15(10)12(5)18/h3-4,19,21H,1-2H3 |
| InChI Key | PQPCYOSNIFQULR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H10Cl2O6 |
| Molecular Weight | 369.10 g/mol |
| Exact Mass | 367.9854434 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:170937 |
| CHEBI:205151 |
| methyl 5,7-dichloro-3,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9613 | 96.13% |
| Caco-2 | + | 0.6737 | 67.37% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5215 | 52.15% |
| OATP2B1 inhibitior | - | 0.7060 | 70.60% |
| OATP1B1 inhibitior | + | 0.7234 | 72.34% |
| OATP1B3 inhibitior | + | 0.9058 | 90.58% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6114 | 61.14% |
| P-glycoprotein inhibitior | - | 0.7751 | 77.51% |
| P-glycoprotein substrate | - | 0.8073 | 80.73% |
| CYP3A4 substrate | + | 0.5987 | 59.87% |
| CYP2C9 substrate | - | 0.5686 | 56.86% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.8789 | 87.89% |
| CYP2C9 inhibition | + | 0.6900 | 69.00% |
| CYP2C19 inhibition | - | 0.7992 | 79.92% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | + | 0.5975 | 59.75% |
| CYP2C8 inhibition | + | 0.6792 | 67.92% |
| CYP inhibitory promiscuity | - | 0.6201 | 62.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8293 | 82.93% |
| Carcinogenicity (trinary) | Danger | 0.4961 | 49.61% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | + | 0.6343 | 63.43% |
| Skin irritation | - | 0.7128 | 71.28% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6290 | 62.90% |
| Micronuclear | + | 0.7874 | 78.74% |
| Hepatotoxicity | + | 0.7065 | 70.65% |
| skin sensitisation | - | 0.9317 | 93.17% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5514 | 55.14% |
| Acute Oral Toxicity (c) | III | 0.4127 | 41.27% |
| Estrogen receptor binding | + | 0.9315 | 93.15% |
| Androgen receptor binding | + | 0.6483 | 64.83% |
| Thyroid receptor binding | + | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.9031 | 90.31% |
| Aromatase binding | + | 0.7187 | 71.87% |
| PPAR gamma | + | 0.8793 | 87.93% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 99.14% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.09% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.80% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.45% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.92% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.21% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.24% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.97% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 86.40% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.63% | 90.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.42% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.68% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.93% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.13% | 90.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.05% | 87.67% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.64% | 91.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.18% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101898991 |
| LOTUS | LTS0228017 |
| wikiData | Q77422409 |