Phyto4Health

Aloe-Emodin

Representations & DB's id
ChEBI: CHEBI:2607
ChEMBL: CHEMBL40275
PubChem: 10207
IUPAC: 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Standard InChI: InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
Standard InChI Key: YDQWDHRMZQUTBA-UHFFFAOYSA-N
SMILES: OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

Molecular propeties
AlogP: 1.37
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 3
Rotatable bonds: 1
Number of rings: 3
Molecular Weight: 270.05
Topological polar surface area: 94.8
Number of aromatic rings: 2
Fsp3: 0
Number of carbons: 15

Plant sources

Part of plant Plant name Ref.
PlantVerbascum thapsiforme
PlantTanacetum coccineum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
RhizomaRheum palmatum
FoliumCassia acutifolia
FoliumCassia acutifolia

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Ki10000 nMPurinergic receptor P2Y12Q9H244
Others2 %Purinergic receptor P2Y12Q9H244
IC50100000 nMAlkaline phosphatase placental-likeP10696
IC50100000 nMAlkaline phosphatase, tissue-nonspecific isozymeP05186
IC50100000 nMIntestinal alkaline phosphataseP09923
Potency12197.2 nMNuclear factor erythroid 2-related factor 2Q16236
Potency28183.8 nMGlucagon-like peptide 1 receptorP43220
Others70 %AcetylcholinesteraseP22303
IC5018.37 ug/mlAcetylcholinesteraseP22303
IC5026800 nMEpoxide hydrataseP34913
Others79.9 %Epoxide hydrataseP34913
Ki52200 nMEpoxide hydrataseP34913