Marrubenol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL389065 | |
| PubChem: | 10449689 | |
| IUPAC: | (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol | |
| Standard InChI: | InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1 | |
| Standard InChI Key: | NZMHIKFTAXRIDL-FQFOHHTNSA-N | |
| SMILES: | OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@H]([C@]2(O)CCc1cocc1)C)C | |
Molecular propeties
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| AlogP: | 3.15 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 3 | |
| Molecular Weight: | 336.23 | |
| Topological polar surface area: | 73.8 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.8 | |
| Number of carbons: | 20 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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