Penicilone C
| Internal ID | 79d513b4-da12-4d39-850d-d1bdeeb0bc43 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7S)-5-chloro-3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-7-methyl-6,8-dioxoisochromen-7-yl] (E)-2,4-dimethyldec-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H35ClO7/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 | NVHCPOZPGZLIDP-ZZMKLGTMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H35ClO7 |
| Molecular Weight | 531.00 g/mol |
| Exact Mass | 530.2071311 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| CHEMBL4207247 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.6815 | 68.15% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6539 | 65.39% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8044 | 80.44% |
| OATP1B3 inhibitior | - | 0.2779 | 27.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8838 | 88.38% |
| P-glycoprotein inhibitior | + | 0.7647 | 76.47% |
| P-glycoprotein substrate | + | 0.6230 | 62.30% |
| CYP3A4 substrate | + | 0.7264 | 72.64% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.5290 | 52.90% |
| CYP2C9 inhibition | - | 0.8285 | 82.85% |
| CYP2C19 inhibition | - | 0.8732 | 87.32% |
| CYP2D6 inhibition | - | 0.8650 | 86.50% |
| CYP1A2 inhibition | - | 0.9022 | 90.22% |
| CYP2C8 inhibition | + | 0.7201 | 72.01% |
| CYP inhibitory promiscuity | - | 0.8971 | 89.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8919 | 89.19% |
| Carcinogenicity (trinary) | Non-required | 0.5611 | 56.11% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9127 | 91.27% |
| Skin irritation | + | 0.5322 | 53.22% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4913 | 49.13% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8559 | 85.59% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6611 | 66.11% |
| Acute Oral Toxicity (c) | III | 0.5712 | 57.12% |
| Estrogen receptor binding | + | 0.7551 | 75.51% |
| Androgen receptor binding | + | 0.7186 | 71.86% |
| Thyroid receptor binding | - | 0.4913 | 49.13% |
| Glucocorticoid receptor binding | + | 0.7636 | 76.36% |
| Aromatase binding | + | 0.6534 | 65.34% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.7427 | 74.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7207 | 72.07% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 99.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.10% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.17% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.69% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.14% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.64% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.40% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.41% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.52% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.35% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.27% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.25% | 97.79% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.78% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.92% | 92.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.09% | 99.35% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.57% | 89.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.37% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.96% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.84% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.48% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.06% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.57% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.49% | 90.08% |
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 | 139589680 |
| LOTUS | LTS0188818 |
| wikiData | Q105186235 |