Phyto4Health

Eucalyptone

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL462032
PubChem: 10390702
IUPAC: 5-[1-[(1R,2R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Standard InChI: InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19?,22-,23-,28-/m1/s1
Standard InChI Key: KGPNGYABEKLGJP-YGRDELDPSA-N
SMILES: O=Cc1c(O)c(c(c(c1O)C=O)O)C([C@@]1(C)CCC(=O)[C@@H]1[C@H]1[C@H](C1(C)C)CCC(=O)C)CC(C)C

Molecular propeties

AlogP: 5.18
Hydrogen bonds acceptors: 7
Hydrogen bonds donors: 3
Rotatable bonds: 10
Number of rings: 3
Molecular Weight: 486.26
Topological polar surface area: 129
Number of aromatic rings: 1
Fsp3: 0.643
Number of carbons: 28

Plant sources

Part of plant Plant name Ref.
LeafEucalyptus globulus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.