Paecilomycin I
| Internal ID | 586bd8f5-f183-4010-bc22-34744652f89e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (2E,6S,10S,14S)-18,20-dihydroxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.06,10]henicosa-1(17),2,18,20-tetraen-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O6/c1-13-7-6-10-18-17(26-21(2,3)27-18)9-5-4-8-14-11-15(22)12-16(23)19(14)20(24)25-13/h4,8,11-13,17-18,22-23H,5-7,9-10H2,1-3H3/b8-4+/t13-,17-,18-/m0/s1 |
| InChI Key | YQBDPTQRQMXVTH-ODZQMJLQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9653 | 96.53% |
| Caco-2 | + | 0.7517 | 75.17% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7559 | 75.59% |
| P-glycoprotein inhibitior | - | 0.5506 | 55.06% |
| P-glycoprotein substrate | - | 0.7160 | 71.60% |
| CYP3A4 substrate | + | 0.6107 | 61.07% |
| CYP2C9 substrate | - | 0.5747 | 57.47% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | + | 0.5595 | 55.95% |
| CYP2C9 inhibition | - | 0.8126 | 81.26% |
| CYP2C19 inhibition | - | 0.7602 | 76.02% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | + | 0.5577 | 55.77% |
| CYP2C8 inhibition | - | 0.5987 | 59.87% |
| CYP inhibitory promiscuity | - | 0.8489 | 84.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5717 | 57.17% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9452 | 94.52% |
| Skin irritation | - | 0.6700 | 67.00% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7259 | 72.59% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7310 | 73.10% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6672 | 66.72% |
| Acute Oral Toxicity (c) | III | 0.5108 | 51.08% |
| Estrogen receptor binding | + | 0.9146 | 91.46% |
| Androgen receptor binding | + | 0.8598 | 85.98% |
| Thyroid receptor binding | + | 0.5992 | 59.92% |
| Glucocorticoid receptor binding | + | 0.8035 | 80.35% |
| Aromatase binding | + | 0.7443 | 74.43% |
| PPAR gamma | + | 0.7039 | 70.39% |
| Honey bee toxicity | - | 0.9069 | 90.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 98.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.00% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.61% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.11% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.65% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.77% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.28% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.03% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.70% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.52% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.39% | 96.21% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.84% | 96.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.64% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.05% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.30% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.74% | 86.33% |
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 | 139588854 |
| LOTUS | LTS0098566 |
| wikiData | Q105352123 |