Molecule

(5aS,8aR)-1-[(3-fluoro-5-methylphenyl)methyl]-7-(3-methylbutyl)-3,4,5a,6,8,8a-hexahydropyrrolo[3,4-f][1,4,5]oxathiazepine 2,2-dioxide

AlkaPlorer ID: AK505296

Synonym: None

IUPAC Name: (5aS,8aR)-1-[(3-fluoro-5-methylphenyl)methyl]-7-(3-methylbutyl)-3,4,5a,6,8,8a-hexahydropyrrolo[3,4-f][1,4,5]oxathiazepine 2,2-dioxide

Structure

SMILES: CC1=CC(F)=CC(CN2[C@@H]3CN(CCC(C)C)C[C@@H]3OCCS2(=O)=O)=C1

InChI: InChI=1S/C19H29FN2O3S/c1-14(2)4-5-21-12-18-19(13-21)25-6-7-26(23,24)22(18)11-16-8-15(3)9-17(20)10-16/h8-10,14,18-19H,4-7,11-13H2,1-3H3/t18-,19+/m1/s1

InChIKey: QUHXYKJIGSGHHY-MOPGFXCFSA-N

Reference

Giffonins A–I, Antioxidant Cyclized Diarylheptanoids from the Leaves of the Hazelnut Tree (<i>Corylus avellana</i>), Source of the Italian PGI Product “Nocciola di Giffoni”

PubChem CID: 137954210

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 384.5170000000001

TPSA？: 49.85

MolLogP？: 2.3950200000000006

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Plasmodium falciparum	Plasmodium falciparum	Inhibition	-10.0	%	10.6019/CHEMBL4888484
Plasmodium falciparum	Plasmodium falciparum	Z score	1.82	None	10.6019/CHEMBL4888484