Marrubiin
Representations & DB's id
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| ChEBI: | CHEBI:6696 | |
|---|---|---|
| ChEMBL: | CHEMBL1999372 | |
| PubChem: | 73401 | |
| IUPAC: | (1R,4S,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one | |
| Standard InChI: | InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1 | |
| Standard InChI Key: | HQLLRHCTVDVUJB-OBHOOXMTSA-N | |
| SMILES: | C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C | |
Molecular propeties
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| AlogP: | 3.72 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 4 | |
| Molecular Weight: | 332.2 | |
| Topological polar surface area: | 59.7 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.75 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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