Trichothecolone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL481642 | |
| PubChem: | 12444504 | |
| IUPAC: | (1S,2R,7R,9R,11R,12S)-11-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one | |
| Standard InChI: | InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1 | |
| Standard InChI Key: | BURHPZJXARNGQY-LACSLYJWSA-N | |
| SMILES: | CC1=C[C@H]2O[C@@H]3C[C@H]([C@]([C@]2(CC1=O)C)([C@@]13CO1)C)O | |
Molecular propeties
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| AlogP: | 1.22 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 4 | |
| Molecular Weight: | 264.14 | |
| Topological polar surface area: | 59.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.8 | |
| Number of carbons: | 15 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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