Enniatin C
| Internal ID | 1adc25f5-fd40-4d67-89a8-a12f25eec972 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,9,15-tris(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC(C)CC1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C |
| InChI | InChI=1S/C36H63N3O9/c1-19(2)16-25-34(43)46-29(23(9)10)32(41)38(14)27(18-21(5)6)36(45)48-30(24(11)12)33(42)39(15)26(17-20(3)4)35(44)47-28(22(7)8)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t25-,26-,27-,28+,29+,30+/m0/s1 |
| InChI Key | WICJNWLMJRLFKQ-NHODMIADSA-N |
| Popularity | 203 references in papers |
| Molecular Formula | C36H63N3O9 |
| Molecular Weight | 681.90 g/mol |
| Exact Mass | 681.45643060 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 19893-23-3 |
| KI886GV7NT |
| Leucine, N-(2-hydroxy-3-methylbutyryl)-N-methyl-, trimol. cyclic ester |
| (3S,6R,9S,12R,15S,18R)-3,9,15-triisobutyl-6,12,18-triisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexaone |
| UNII-KI886GV7NT |
| EnniatinC |
| ENNIATIN-C |
| ENNIATIN C [MI] |
| CYCLO((2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-LEUCYL-(2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-LEUCYL-(2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-LEUCYL) |
| AKOS030622854 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7039 | 70.39% |
| Caco-2 | - | 0.7235 | 72.35% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3981 | 39.81% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6339 | 63.39% |
| P-glycoprotein inhibitior | + | 0.7311 | 73.11% |
| P-glycoprotein substrate | - | 0.7995 | 79.95% |
| CYP3A4 substrate | - | 0.5906 | 59.06% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9381 | 93.81% |
| CYP2C9 inhibition | - | 0.9096 | 90.96% |
| CYP2C19 inhibition | - | 0.9010 | 90.10% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.9393 | 93.93% |
| CYP2C8 inhibition | - | 0.9964 | 99.64% |
| CYP inhibitory promiscuity | - | 0.9905 | 99.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7907 | 79.07% |
| Carcinogenicity (trinary) | Non-required | 0.6535 | 65.35% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.8817 | 88.17% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6560 | 65.60% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6212 | 62.12% |
| Nephrotoxicity | + | 0.5283 | 52.83% |
| Acute Oral Toxicity (c) | III | 0.6358 | 63.58% |
| Estrogen receptor binding | + | 0.6863 | 68.63% |
| Androgen receptor binding | + | 0.6228 | 62.28% |
| Thyroid receptor binding | + | 0.5206 | 52.06% |
| Glucocorticoid receptor binding | + | 0.6600 | 66.00% |
| Aromatase binding | + | 0.6218 | 62.18% |
| PPAR gamma | + | 0.5818 | 58.18% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6360 | 63.60% |
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 | 95.06% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.08% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.74% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.84% | 85.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.43% | 98.57% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.62% | 91.76% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.55% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.81% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.28% | 90.71% |
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 | 3010888 |
| LOTUS | LTS0194738 |
| wikiData | Q27282264 |