Phyto4Health

Catalpol

Representations & DB's id

ChEBI: CHEBI:69797
ChEMBL: CHEMBL513223
PubChem: 91520
IUPAC: (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Standard InChI: InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
Standard InChI Key: LHDWRKICQLTVDL-PZYDOOQISA-N
SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: -3.59
Hydrogen bonds acceptors: 10
Hydrogen bonds donors: 6
Rotatable bonds: 4
Number of rings: 4
Molecular Weight: 362.12
Topological polar surface area: 162
Number of aromatic rings: 0
Fsp3: 0.867
Number of carbons: 15

Plant sources

Part of plant Plant name Ref.
PlantVinca minor

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency39810.7 nMHistone acetyltransferase GCN5Q92830
Others54.03 %Estrogen receptor alphaP03372
Others75.78 %Estrogen receptor alphaP03372
Others44.2 %Cyclooxygenase-1P23219
Others47.6 %Cyclooxygenase-1P23219
Others63.7 %Cyclooxygenase-1P23219
Others30 %Cyclooxygenase-2P35354
Others30 %Cyclooxygenase-2P35354
Others30 %Cyclooxygenase-2P35354