1Alpha,5Alpha-Bisacetoxy-8-Angeloyloxy-3Beta, 4Beta-Epoxy-Bisabola-7(14),10-Dien-2-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL480078 | |
| PubChem: | 10527460 | |
| IUPAC: | [2-[(1S,2R,4S,6S)-2,4-diacetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate | |
| Standard InChI: | InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9-/t17?,18?,19-,20+,22-,24+/m0/s1 | |
| Standard InChI Key: | ZCWNIRCWJUACBO-WQBDFGMASA-N | |
| SMILES: | C/C=C(C(=O)OC(C(=C)C1[C@@H](OC(=O)C)[C@@H]2O[C@@]2(C(=O)[C@H]1OC(=O)C)C)CC=C(C)C)/C | |
Molecular propeties
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| AlogP: | 3 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 2 | |
| Molecular Weight: | 448.21 | |
| Topological polar surface area: | 109 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.583 | |
| Number of carbons: | 24 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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