Penicilone D
| Internal ID | dabc4d18-a19f-4c47-ba8e-76b7d2e5e4bd |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-5-chloro-3-(2-hydroxy-6-methylphenyl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H33ClO6/c1-6-7-8-9-11-17(2)14-19(4)28(34)36-29(5)26(32)21-16-35-23(15-20(21)25(30)27(29)33)24-18(3)12-10-13-22(24)31/h10,12-17,31H,6-9,11H2,1-5H3/b19-14+/t17?,29-/m0/s1 |
| InChI Key | VBEXROICVMHLSP-ZFJKLULRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H33ClO6 |
| Molecular Weight | 513.00 g/mol |
| Exact Mass | 512.1965665 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| CHEMBL4216068 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6472 | 64.72% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7049 | 70.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8392 | 83.92% |
| OATP1B3 inhibitior | - | 0.3159 | 31.59% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9582 | 95.82% |
| P-glycoprotein inhibitior | + | 0.7793 | 77.93% |
| P-glycoprotein substrate | + | 0.5857 | 58.57% |
| CYP3A4 substrate | + | 0.7171 | 71.71% |
| CYP2C9 substrate | + | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.8382 | 83.82% |
| CYP2C9 inhibition | - | 0.5604 | 56.04% |
| CYP2C19 inhibition | - | 0.6688 | 66.88% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | - | 0.6854 | 68.54% |
| CYP2C8 inhibition | + | 0.7989 | 79.89% |
| CYP inhibitory promiscuity | - | 0.5952 | 59.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8830 | 88.30% |
| Carcinogenicity (trinary) | Non-required | 0.5661 | 56.61% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | - | 0.6818 | 68.18% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3741 | 37.41% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | III | 0.4772 | 47.72% |
| Estrogen receptor binding | + | 0.7585 | 75.85% |
| Androgen receptor binding | + | 0.7065 | 70.65% |
| Thyroid receptor binding | + | 0.5639 | 56.39% |
| Glucocorticoid receptor binding | + | 0.7428 | 74.28% |
| Aromatase binding | + | 0.5552 | 55.52% |
| PPAR gamma | + | 0.6581 | 65.81% |
| Honey bee toxicity | - | 0.8438 | 84.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7062 | 70.62% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 98.00% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.70% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.89% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.59% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.66% | 93.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.66% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.22% | 97.79% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.45% | 92.29% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.28% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.01% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.42% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.16% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.74% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132967473 |
| LOTUS | LTS0250164 |
| wikiData | Q105283207 |