Phyto4Health

Swertiamarin

Representations & DB's id

ChEBI: CHEBI:9370
ChEMBL: CHEMBL456138
PubChem: 442435
IUPAC: (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
Standard InChI: InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
Standard InChI Key: HEYZWPRKKUGDCR-QBXMEVCASA-N
SMILES: C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

Molecular propeties

AlogP: -2.48
Hydrogen bonds acceptors: 10
Hydrogen bonds donors: 5
Rotatable bonds: 4
Number of rings: 3
Molecular Weight: 374.12
Topological polar surface area: 155
Number of aromatic rings: 0
Fsp3: 0.688
Number of carbons: 16

Plant sources

Part of plant Plant name Ref.
RhizomaGentiana lutea

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency23109.3 nMGemininO75496