Phyto4Health

a-Solanine

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL1975187
PubChem: 262500
IUPAC: 2-[5-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Standard InChI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
Standard InChI Key: ZGVSETXHNHBTRK-UHFFFAOYSA-N
SMILES: OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O

Molecular propeties

AlogP: 0.16
Hydrogen bonds acceptors: 16
Hydrogen bonds donors: 9
Rotatable bonds: 8
Number of rings: 9
Molecular Weight: 867.5
Topological polar surface area: 241
Number of aromatic rings: 0
Fsp3: 0.956
Number of carbons: 45

Plant sources

Part of plant Plant name Ref.
SemenLinum usitatissimum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.