Blumenol A
Representations & DB's id
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| ChEBI: | CHEBI:49164 | |
|---|---|---|
| ChEMBL: | CHEMBL463088 | |
| PubChem: | 5280462 | |
| IUPAC: | (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one | |
| Standard InChI: | InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 | |
| Standard InChI Key: | KPQMCAKZRXOZLB-KOIHBYQTSA-N | |
| SMILES: | C[C@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O | |
Molecular propeties
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| AlogP: | 1.6 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 1 | |
| Molecular Weight: | 224.14 | |
| Topological polar surface area: | 57.5 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.615 | |
| Number of carbons: | 13 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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