Phyto4Health

Centaurein

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL484037
PubChem: 5489090
IUPAC: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Standard InChI: InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1
Standard InChI Key: GGMCFLXPZMBJMV-NPVWYNPDSA-N
SMILES: OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)OC)c(c(=O)c3c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: 0.08
Hydrogen bonds acceptors: 13
Hydrogen bonds donors: 6
Rotatable bonds: 7
Number of rings: 4
Molecular Weight: 522.14
Topological polar surface area: 194
Number of aromatic rings: 3
Fsp3: 0.375
Number of carbons: 24

Plant sources

Part of plant Plant name Ref.
PlantAconitum napellus

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.