Aspergillicin E
| Internal ID | c1620c09-a881-4d6a-9eb6-396389c193a8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H58N6O9/c1-9-22(3)31-38(51)45-20-12-14-29(45)37(50)44-19-11-13-28(44)36(49)43(7)30(21-26-15-17-27(53-8)18-16-26)34(47)42-32(23(4)10-2)39(52)54-24(5)33(35(48)41-31)40-25(6)46/h15-18,22-24,28-33H,9-14,19-21H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)/t22-,23+,24+,28-,29-,30-,31+,32-,33-/m0/s1 |
| InChI Key | WQAAJWSIZAAGHM-VPPZWIFGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C39H58N6O9 |
| Molecular Weight | 754.90 g/mol |
| Exact Mass | 754.42652745 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5567 | 55.67% |
| Caco-2 | - | 0.8202 | 82.02% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4032 | 40.32% |
| OATP2B1 inhibitior | + | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.8235 | 82.35% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9271 | 92.71% |
| P-glycoprotein inhibitior | + | 0.8105 | 81.05% |
| P-glycoprotein substrate | + | 0.8568 | 85.68% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | + | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.7934 | 79.34% |
| CYP3A4 inhibition | - | 0.6637 | 66.37% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.7874 | 78.74% |
| CYP1A2 inhibition | - | 0.9096 | 90.96% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8525 | 85.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6450 | 64.50% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4261 | 42.61% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5963 | 59.63% |
| skin sensitisation | - | 0.9034 | 90.34% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7737 | 77.37% |
| Acute Oral Toxicity (c) | III | 0.6713 | 67.13% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.7215 | 72.15% |
| Thyroid receptor binding | + | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | + | 0.6345 | 63.45% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.7905 | 79.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.23% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.48% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.89% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.34% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.17% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.99% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.70% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.70% | 96.31% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.27% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.09% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.55% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.44% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.05% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.26% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.85% | 97.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.94% | 94.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.75% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.74% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.85% | 97.14% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.30% | 94.00% |
| CHEMBL4531 | P17931 | Galectin-3 | 81.07% | 96.90% |
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 | 11083209 |
| LOTUS | LTS0221203 |
| wikiData | Q75063287 |