Enniatin E
| Internal ID | 00c6eee7-3436-41b8-ba24-ea017884f87b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-butan-2-yl-4,10,16-trimethyl-9-(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H61N3O9/c1-16-23(12)26-35(44)47-29(22(10)11)31(40)37(14)25(19(4)5)34(43)46-27(20(6)7)30(39)36(13)24(17-18(2)3)33(42)45-28(21(8)9)32(41)38(26)15/h18-29H,16-17H2,1-15H3 |
| InChI Key | WFJHJGBJSUOEGB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H61N3O9 |
| Molecular Weight | 667.90 g/mol |
| Exact Mass | 667.44078053 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7645 | 76.45% |
| Caco-2 | - | 0.7222 | 72.22% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.3942 | 39.42% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8738 | 87.38% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6920 | 69.20% |
| P-glycoprotein inhibitior | + | 0.7463 | 74.63% |
| P-glycoprotein substrate | - | 0.6044 | 60.44% |
| CYP3A4 substrate | - | 0.5205 | 52.05% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.8479 | 84.79% |
| CYP2C19 inhibition | - | 0.8515 | 85.15% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | - | 0.9694 | 96.94% |
| CYP inhibitory promiscuity | - | 0.9836 | 98.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7807 | 78.07% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.8900 | 89.00% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9096 | 90.96% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6465 | 64.65% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8644 | 86.44% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6462 | 64.62% |
| Nephrotoxicity | + | 0.4636 | 46.36% |
| Acute Oral Toxicity (c) | III | 0.6697 | 66.97% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.5954 | 59.54% |
| Thyroid receptor binding | + | 0.5474 | 54.74% |
| Glucocorticoid receptor binding | + | 0.6566 | 65.66% |
| Aromatase binding | + | 0.6294 | 62.94% |
| PPAR gamma | + | 0.5699 | 56.99% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5258 | 52.58% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.07% | 93.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.90% | 98.59% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.74% | 91.76% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.99% | 98.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.37% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.65% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.93% | 94.73% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.64% | 94.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.56% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73091867 |
| LOTUS | LTS0150258 |
| wikiData | Q77559632 |