Paecilomycin H
| Internal ID | 724bf1ac-c4e2-41bd-80be-573357333b12 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (2E,6S,10S,14S)-18-hydroxy-20-methoxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.06,10]henicosa-1(17),2,18,20-tetraen-16-one |
| SMILES (Canonical) | CC1CCCC2C(CCC=CC3=C(C(=CC(=C3)OC)O)C(=O)O1)OC(O2)(C)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@H](CC/C=C/C3=C(C(=CC(=C3)OC)O)C(=O)O1)OC(O2)(C)C |
| InChI | InChI=1S/C22H30O6/c1-14-8-7-11-19-18(27-22(2,3)28-19)10-6-5-9-15-12-16(25-4)13-17(23)20(15)21(24)26-14/h5,9,12-14,18-19,23H,6-8,10-11H2,1-4H3/b9-5+/t14-,18-,19-/m0/s1 |
| InChI Key | SDVPEAWQLMSJHY-UBGPCCROSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.7845 | 78.45% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7016 | 70.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.8478 | 84.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9267 | 92.67% |
| P-glycoprotein inhibitior | + | 0.6211 | 62.11% |
| P-glycoprotein substrate | - | 0.7575 | 75.75% |
| CYP3A4 substrate | + | 0.6299 | 62.99% |
| CYP2C9 substrate | - | 0.5715 | 57.15% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | + | 0.5191 | 51.91% |
| CYP2C9 inhibition | - | 0.8315 | 83.15% |
| CYP2C19 inhibition | - | 0.6469 | 64.69% |
| CYP2D6 inhibition | - | 0.8745 | 87.45% |
| CYP1A2 inhibition | - | 0.5318 | 53.18% |
| CYP2C8 inhibition | + | 0.4483 | 44.83% |
| CYP inhibitory promiscuity | - | 0.8969 | 89.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5136 | 51.36% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9488 | 94.88% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7276 | 72.76% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.7793 | 77.93% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5971 | 59.71% |
| Acute Oral Toxicity (c) | III | 0.3832 | 38.32% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.8302 | 83.02% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.8484 | 84.84% |
| Aromatase binding | + | 0.7573 | 75.73% |
| PPAR gamma | + | 0.6806 | 68.06% |
| Honey bee toxicity | - | 0.8737 | 87.37% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 | 99.27% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.57% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.54% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 96.40% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.83% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.87% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.62% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.76% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.60% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.38% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.63% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.03% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.89% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.47% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.34% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.91% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.61% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.67% | 99.18% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.55% | 82.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.59% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.86% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.08% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588853 |
| LOTUS | LTS0154263 |
| wikiData | Q105250888 |