Rutin

Representations & DB's id
ChEBI:	CHEBI:28527
ChEMBL:	CHEMBL226335
PubChem:	5280805
IUPAC:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Standard InChI:	InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
Standard InChI Key:	IKGXIBQEEMLURG-NVPNHPEKSA-N
SMILES:	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O

Molecular propeties
AlogP:	-1.69
Hydrogen bonds acceptors:	16
Hydrogen bonds donors:	10
Rotatable bonds:	6
Number of rings:	5
Molecular Weight:	610.15
Topological polar surface area:	266
Number of aromatic rings:	3
Fsp3:	0.444
Number of carbons:	27

Plant sources

Activity Type	Activity Value	Target Name	UniProt ID
IC50	200000 nM	Prolyl endopeptidase	P48147
Ki	501200 nM	Butyrylcholinesterase	P06276
Ki	300000 nM	Acetylcholinesterase	P22303
Potency	14125.4 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	28183.8 nM	Microtubule-associated protein tau	P10636
Potency	7943.3 nM	MAP kinase ERK2	P28482
Potency	8912.5 nM	DNA polymerase beta	P06746
Potency	3162.3 nM	Lysosomal alpha-glucosidase	P10253
Potency	5168.2 nM	Muscleblind-like protein 1	Q9NR56
Potency	10000 nM	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Q96KQ7
Potency	5798.8 nM	Muscleblind-like protein 1	Q9NR56
Others	107.97 %	Estrogen receptor alpha	P03372
Others	90.83 %	Estrogen receptor alpha	P03372
Others	1.3	ATP-binding cassette sub-family G member 2	Q9UNQ0
Others	4.3	ATP-binding cassette sub-family G member 2	Q9UNQ0
Others	1.2	Multidrug resistance-associated protein 1	P33527
IC50	12 nM	Acetylcholinesterase	P22303
Others	40 %	Epoxide hydratase	P34913
IC50	24300 nM	Epoxide hydratase	P34913
EC50	1200 nM	Neuromedin-U receptor 2	Q9GZQ4