Phyto4Health

Panduratin A

Representations & DB's id

ChEBI: CHEBI:66725
ChEMBL: CHEMBL379110
PubChem: 6483648
IUPAC: (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
Standard InChI: InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1
Standard InChI Key: LYDZCXVWCFJAKQ-ZFGGDYGUSA-N
SMILES: COc1cc(O)c(c(c1)O)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C

Molecular propeties

AlogP: 6.01
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 2
Rotatable bonds: 6
Number of rings: 3
Molecular Weight: 406.21
Topological polar surface area: 66.8
Number of aromatic rings: 2
Fsp3: 0.346
Number of carbons: 26

Plant sources

Part of plant Plant name Ref.
PlantSenecio platyphylloides

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.