Penicilone G
| Internal ID | b8b1fe78-c412-4fbd-a1c3-e98ab88d828a |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7R)-5-bromo-3-[(4R)-4-hydroxy-2-methyl-6-oxocyclohexen-1-yl]-7-methyl-6,8-dioxoisochromen-7-yl] (E,4S)-2,4-dimethyldec-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H35BrO7/c1-6-7-8-9-10-16(2)11-18(4)28(35)37-29(5)26(33)21-15-36-23(14-20(21)25(30)27(29)34)24-17(3)12-19(31)13-22(24)32/h11,14-16,19,31H,6-10,12-13H2,1-5H3/b18-11+/t16-,19+,29+/m0/s1 |
| InChI Key | VJHUSRCFHWWYCT-LWGLPVJESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H35BrO7 |
| Molecular Weight | 575.50 g/mol |
| Exact Mass | 574.15662 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| CHEMBL4521660 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7115 | 71.15% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5810 | 58.10% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.7973 | 79.73% |
| OATP1B3 inhibitior | + | 0.8517 | 85.17% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8838 | 88.38% |
| P-glycoprotein inhibitior | + | 0.7673 | 76.73% |
| P-glycoprotein substrate | + | 0.6480 | 64.80% |
| CYP3A4 substrate | + | 0.7151 | 71.51% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | + | 0.5377 | 53.77% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.9135 | 91.35% |
| CYP2C8 inhibition | + | 0.6825 | 68.25% |
| CYP inhibitory promiscuity | - | 0.8968 | 89.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9140 | 91.40% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8926 | 89.26% |
| Skin irritation | + | 0.5088 | 50.88% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5447 | 54.47% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5595 | 55.95% |
| Acute Oral Toxicity (c) | III | 0.5861 | 58.61% |
| Estrogen receptor binding | + | 0.7805 | 78.05% |
| Androgen receptor binding | + | 0.6717 | 67.17% |
| Thyroid receptor binding | - | 0.5635 | 56.35% |
| Glucocorticoid receptor binding | + | 0.7654 | 76.54% |
| Aromatase binding | + | 0.6962 | 69.62% |
| PPAR gamma | + | 0.5653 | 56.53% |
| Honey bee toxicity | - | 0.7517 | 75.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6967 | 69.67% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 99.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.21% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.78% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.29% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.97% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.37% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.09% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.94% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.73% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.17% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.95% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.49% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.49% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.12% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.28% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.22% | 91.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.67% | 93.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.20% | 89.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.72% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.31% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.09% | 96.61% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.97% | 89.63% |
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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| PubChem | 145720776 |
| LOTUS | LTS0040834 |
| wikiData | Q105287266 |