Betadex

Representations & DB's id
ChEBI:	CHEBI:495055
ChEMBL:	CHEMBL415690
PubChem:	444041
IUPAC:	(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
Standard InChI:	InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
Standard InChI Key:	WHGYBXFWUBPSRW-FOUAGVGXSA-N
SMILES:	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO

Molecular propeties
AlogP:	-12.2283
Hydrogen bonds acceptors:	35
Hydrogen bonds donors:	21
Rotatable bonds:	7
Number of rings:	21
Molecular Weight:	1134.37
Topological polar surface area:	554
Number of aromatic rings:	0
Fsp3:	1
Number of carbons:	42

Plant sources

Part of plant	Plant name	Ref.
Plant	Glycyrrhiza glabra
Plant	Glycyrrhiza uralensis

In vitro data

Activity Type	Activity Value	Target Name	UniProt ID	Ref.
Potency	15.8 nM	Thyroid stimulating hormone receptor	P16473
Potency	39810.7 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	15.8 nM	Thyroid stimulating hormone receptor	P16473