Enniatin-B3
| Internal ID | 979fac23-e265-43d0-80e1-33552e40b28f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-methyl-3,6,9,12,15,18-hexa(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/C31H53N3O9/c1-14(2)20-29(38)41-23(17(7)8)26(35)33-21(15(3)4)30(39)43-25(19(11)12)28(37)34(13)22(16(5)6)31(40)42-24(18(9)10)27(36)32-20/h14-25H,1-13H3,(H,32,36)(H,33,35) |
| InChI Key | QFFKZYTWXQBSBH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H53N3O9 |
| Molecular Weight | 611.80 g/mol |
| Exact Mass | 611.37818028 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| Enniatin-B3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6056 | 60.56% |
| Caco-2 | - | 0.7709 | 77.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4334 | 43.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9574 | 95.74% |
| P-glycoprotein inhibitior | + | 0.6197 | 61.97% |
| P-glycoprotein substrate | - | 0.5711 | 57.11% |
| CYP3A4 substrate | - | 0.5465 | 54.65% |
| CYP2C9 substrate | + | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.9654 | 96.54% |
| CYP2C9 inhibition | - | 0.9253 | 92.53% |
| CYP2C19 inhibition | - | 0.9190 | 91.90% |
| CYP2D6 inhibition | - | 0.9520 | 95.20% |
| CYP1A2 inhibition | - | 0.9416 | 94.16% |
| CYP2C8 inhibition | - | 0.9833 | 98.33% |
| CYP inhibitory promiscuity | - | 0.9906 | 99.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8207 | 82.07% |
| Carcinogenicity (trinary) | Non-required | 0.6718 | 67.18% |
| Eye corrosion | - | 0.9773 | 97.73% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.8044 | 80.44% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5931 | 59.31% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6801 | 68.01% |
| skin sensitisation | - | 0.9262 | 92.62% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5712 | 57.12% |
| Nephrotoxicity | + | 0.4766 | 47.66% |
| Acute Oral Toxicity (c) | I | 0.3999 | 39.99% |
| Estrogen receptor binding | + | 0.6900 | 69.00% |
| Androgen receptor binding | - | 0.4815 | 48.15% |
| Thyroid receptor binding | + | 0.6057 | 60.57% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5498 | 54.98% |
| PPAR gamma | + | 0.5613 | 56.13% |
| Honey bee toxicity | - | 0.8771 | 87.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8062 | 80.62% |
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 | 96.89% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.93% | 93.67% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.51% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.29% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.91% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.75% | 96.61% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.03% | 96.31% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.34% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.95% | 85.14% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.83% | 92.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.24% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.67% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.27% | 99.23% |
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 | 139585593 |
| LOTUS | LTS0275788 |
| wikiData | Q77479621 |