Paecilomycine C
| Internal ID | e7fb4d25-5770-4520-aac7-8211ae8c3c0c |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | (1R,4S,9R,10R)-2-hydroxy-6,10-dimethyl-3,14-dioxatetracyclo[7.4.2.01,10.04,9]pentadec-5-en-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O4/c1-9-3-4-14-8-18-15(12(17)19-11(14)5-9)7-10(16)6-13(14,15)2/h5,11-12,17H,3-4,6-8H2,1-2H3/t11-,12?,13+,14+,15-/m0/s1 |
| InChI Key | UDFBADFSSIEMAL-CIPLDVTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,4S,9R,10R)-2-hydroxy-6,10-dimethyl-3,14-dioxatetracyclo[7.4.2.01,10.04,9]pentadec-5-en-12-one |
| (1R,4S,9R,10R)-2-hydroxy-6,10-dimethyl-3,14-dioxatetracyclo(7.4.2.01,10.04,9)pentadec-5-en-12-one |
| RefChem:169536 |
| CHEBI:220422 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.8213 | 82.13% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8281 | 82.81% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6102 | 61.02% |
| BSEP inhibitior | - | 0.8384 | 83.84% |
| P-glycoprotein inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein substrate | - | 0.7854 | 78.54% |
| CYP3A4 substrate | + | 0.6049 | 60.49% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.9375 | 93.75% |
| CYP2C9 inhibition | - | 0.8817 | 88.17% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.7550 | 75.50% |
| CYP2C8 inhibition | - | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.9414 | 94.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5853 | 58.53% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.6318 | 63.18% |
| Skin irritation | - | 0.6029 | 60.29% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7655 | 76.55% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5280 | 52.80% |
| skin sensitisation | - | 0.8694 | 86.94% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6517 | 65.17% |
| Acute Oral Toxicity (c) | III | 0.4072 | 40.72% |
| Estrogen receptor binding | + | 0.7042 | 70.42% |
| Androgen receptor binding | + | 0.6768 | 67.68% |
| Thyroid receptor binding | - | 0.4884 | 48.84% |
| Glucocorticoid receptor binding | - | 0.4945 | 49.45% |
| Aromatase binding | - | 0.5492 | 54.92% |
| PPAR gamma | + | 0.5240 | 52.40% |
| Honey bee toxicity | - | 0.8073 | 80.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 | 96.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.11% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.95% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.20% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.71% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.19% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.68% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.14% | 94.00% |
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 | 102071855 |
| LOTUS | LTS0127072 |
| wikiData | Q77569096 |