Enniatin B1
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL446318 | |
| PubChem: | 11262300 | |
| IUPAC: | (3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone | |
| Standard InChI: | InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 | |
| Standard InChI Key: | UQCSETXJXJTMKO-UMURLBKASA-N | |
| SMILES: | CC[C@@H]([C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C | |
Molecular propeties
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| AlogP: | 3.54 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 1 | |
| Molecular Weight: | 653.43 | |
| Topological polar surface area: | 140 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.824 | |
| Number of carbons: | 34 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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