Lupulone D
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL521269 | |
| PubChem: | 11350917 | |
| IUPAC: | 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one | |
| Standard InChI: | InChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3 | |
| Standard InChI Key: | UFNSPVPZCKZBHN-UHFFFAOYSA-N | |
| SMILES: | CC(=CCC1=C2OC(CC2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C(O)(C)C)C | |
Molecular propeties
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| AlogP: | 5.51 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 2 | |
| Molecular Weight: | 430.27 | |
| Topological polar surface area: | 83.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.654 | |
| Number of carbons: | 26 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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