Penicillitone
| Internal ID | f6562267-57b0-4372-8671-5285e53da6ad |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,3R,6S,8R,10R,14R,15R,17S)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,17-dihydroxy-3,14-dimethyl-9-oxapentacyclo[12.3.1.02,12.03,8.08,10]octadec-2(12)-ene-11,13-dione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CC(C2CC1(C(=O)C3=C2C4(CCC(CC45C(C3=O)O5)O)C)C)O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1C[C@@H]([C@@H]2C[C@]1(C(=O)C3=C2[C@]4(CC[C@@H](C[C@]45[C@H](C3=O)O5)O)C)C)O |
| InChI | InChI=1S/C28H40O5/c1-14(2)15(3)7-8-16(4)19-11-20(30)18-13-26(19,5)24(32)21-22(18)27(6)10-9-17(29)12-28(27)25(33-28)23(21)31/h7-8,14-20,25,29-30H,9-13H2,1-6H3/b8-7+/t15-,16+,17-,18-,19+,20-,25-,26+,27+,28-/m0/s1 |
| InChI Key | NQJNHLHHPPGXNC-BBWXRXDESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.5415 | 54.15% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7233 | 72.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8343 | 83.43% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5064 | 50.64% |
| BSEP inhibitior | + | 0.5537 | 55.37% |
| P-glycoprotein inhibitior | + | 0.5765 | 57.65% |
| P-glycoprotein substrate | - | 0.6110 | 61.10% |
| CYP3A4 substrate | + | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.6650 | 66.50% |
| CYP2C9 inhibition | - | 0.7596 | 75.96% |
| CYP2C19 inhibition | - | 0.8495 | 84.95% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.7597 | 75.97% |
| CYP2C8 inhibition | - | 0.5656 | 56.56% |
| CYP inhibitory promiscuity | - | 0.9558 | 95.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | - | 0.5449 | 54.49% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5549 | 55.49% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7131 | 71.31% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5851 | 58.51% |
| Acute Oral Toxicity (c) | III | 0.3827 | 38.27% |
| Estrogen receptor binding | + | 0.8004 | 80.04% |
| Androgen receptor binding | + | 0.7334 | 73.34% |
| Thyroid receptor binding | + | 0.6253 | 62.53% |
| Glucocorticoid receptor binding | + | 0.7638 | 76.38% |
| Aromatase binding | + | 0.6079 | 60.79% |
| PPAR gamma | + | 0.6114 | 61.14% |
| Honey bee toxicity | - | 0.6014 | 60.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.32% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.06% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.58% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.12% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.98% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.48% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.13% | 99.23% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.71% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.34% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.80% | 92.88% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.97% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.28% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.14% | 93.03% |
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 | 102229422 |
| LOTUS | LTS0067414 |
| wikiData | Q77484529 |