Paecilomycin P
| Internal ID | 62f5ba8c-4576-4375-85c5-340fdd6a5392 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,6E,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,9-dione |
| SMILES (Canonical) | CC1CC=CCC(=O)CCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@H]1C/C=C/CC(=O)CC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 |
| InChI | InChI=1S/C18H20O5/c1-12-6-2-4-8-14(19)9-5-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h2-4,7,10-12,20-21H,5-6,8-9H2,1H3/b4-2+,7-3+/t12-/m0/s1 |
| InChI Key | BMQBGEMEGZHZFL-MNJBCZRTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H20O5 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL4207020 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | + | 0.6394 | 63.94% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6052 | 60.52% |
| OATP2B1 inhibitior | - | 0.7256 | 72.56% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5921 | 59.21% |
| P-glycoprotein inhibitior | - | 0.8355 | 83.55% |
| P-glycoprotein substrate | - | 0.8167 | 81.67% |
| CYP3A4 substrate | + | 0.5950 | 59.50% |
| CYP2C9 substrate | + | 0.5795 | 57.95% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | + | 0.6844 | 68.44% |
| CYP2C9 inhibition | - | 0.6981 | 69.81% |
| CYP2C19 inhibition | - | 0.7181 | 71.81% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | + | 0.5290 | 52.90% |
| CYP2C8 inhibition | - | 0.7247 | 72.47% |
| CYP inhibitory promiscuity | - | 0.8970 | 89.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9456 | 94.56% |
| Eye irritation | - | 0.6327 | 63.27% |
| Skin irritation | - | 0.5983 | 59.83% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6571 | 65.71% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6170 | 61.70% |
| skin sensitisation | - | 0.6671 | 66.71% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6661 | 66.61% |
| Acute Oral Toxicity (c) | III | 0.5016 | 50.16% |
| Estrogen receptor binding | + | 0.8726 | 87.26% |
| Androgen receptor binding | + | 0.6957 | 69.57% |
| Thyroid receptor binding | - | 0.7108 | 71.08% |
| Glucocorticoid receptor binding | + | 0.7011 | 70.11% |
| Aromatase binding | + | 0.7277 | 72.77% |
| PPAR gamma | + | 0.7685 | 76.85% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9586 | 95.86% |
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 | 98.59% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.23% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.84% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.97% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.73% | 96.12% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.69% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.95% | 91.07% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.80% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.68% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.46% | 93.99% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.06% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.72% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.12% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.03% | 91.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
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 | 139589759 |
| LOTUS | LTS0091168 |
| wikiData | Q104938498 |