Paecilomycin E
| Internal ID | d7326aff-18fa-4006-a259-431e7366d544 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,8S,9R,10S,12E)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h4,6,9-11,14-15,18,20-23H,3,5,7-8H2,1-2H3/b6-4+/t11-,14-,15-,18+/m0/s1 |
| InChI Key | VBHMOJMVNMGQQV-YEVUHLGXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H26O7 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| (4S,8S,9R,10S,12E)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo(12.4.0)octadeca-1(14),12,15,17-tetraen-2-one |
| (4S,8S,9R,10S,12E)-8,9,10,18-tetrahydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one |
| RefChem:169522 |
| CHEMBL1094508 |
| CHEBI:205532 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9153 | 91.53% |
| Caco-2 | - | 0.5593 | 55.93% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5623 | 56.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.5810 | 58.10% |
| P-glycoprotein inhibitior | - | 0.7704 | 77.04% |
| P-glycoprotein substrate | - | 0.8261 | 82.61% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | + | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8224 | 82.24% |
| CYP3A4 inhibition | - | 0.6193 | 61.93% |
| CYP2C9 inhibition | - | 0.9159 | 91.59% |
| CYP2C19 inhibition | - | 0.8033 | 80.33% |
| CYP2D6 inhibition | - | 0.8991 | 89.91% |
| CYP1A2 inhibition | + | 0.6345 | 63.45% |
| CYP2C8 inhibition | - | 0.7370 | 73.70% |
| CYP inhibitory promiscuity | - | 0.9431 | 94.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6836 | 68.36% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.6508 | 65.08% |
| Skin corrosion | - | 0.9134 | 91.34% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4941 | 49.41% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5154 | 51.54% |
| skin sensitisation | - | 0.7395 | 73.95% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5517 | 55.17% |
| Acute Oral Toxicity (c) | III | 0.3136 | 31.36% |
| Estrogen receptor binding | + | 0.8486 | 84.86% |
| Androgen receptor binding | + | 0.7140 | 71.40% |
| Thyroid receptor binding | - | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.7220 | 72.20% |
| Aromatase binding | + | 0.6570 | 65.70% |
| PPAR gamma | + | 0.6598 | 65.98% |
| Honey bee toxicity | - | 0.8994 | 89.94% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.28% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 95.22% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.57% | 99.15% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 90.94% | 82.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.65% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.62% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.82% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.90% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.89% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.38% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.36% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.08% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.94% | 92.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.89% | 96.21% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.97% | 99.18% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.33% | 80.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.16% | 86.67% |
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 | 44231742 |
| LOTUS | LTS0044884 |
| wikiData | Q77425076 |