Lupulone E
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL481841 | |
| PubChem: | 11774378 | |
| IUPAC: | 6-hydroxy-2-(2-hydroxypropan-2-yl)-3a,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one | |
| Standard InChI: | InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3 | |
| Standard InChI Key: | AVOJMEPPTDIWFH-UHFFFAOYSA-N | |
| SMILES: | CC(=CCC1=C2OC(CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C(O)(C)C)C | |
Molecular propeties
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| AlogP: | 5.12 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 2 | |
| Molecular Weight: | 416.26 | |
| Topological polar surface area: | 83.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.64 | |
| Number of carbons: | 25 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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