RUTIN

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Synonyms
Status
Molecule Category Free-form
UNII 5G06TVY3R7
EPA CompTox DTXSID3022326

Structure

InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N
Smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H30O16
Molecular Weight 610.52
AlogP -1.69
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 6.0
Polar Surface Area 269.43
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 12 - - -0.25-15
Enzyme Oxidoreductase
- - - - 12.65
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 14
Enzyme Phosphatase
- - - - 71.68-158.55
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 75.2
Unclassified protein
- - - - 19-66
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 12.65
Bos taurus
- - - - 14
Cavia porcellus
- - - - 54.4
Electrophorus electricus
- - - -
Enterobacter cloacae
- - - - 15
Equus caballus
- - - - 4.32
Escherichia coli
- - - - 40
Homo sapiens
- 12 - - 18-75.2
Mus musculus
- - - - 3.1-158.55
Mycobacterium tuberculosis
- - - - 17
Salmonella enterica subsp. enterica serovar Typhimurium
- - - - 0

Related Entries

Cross References

Resources Reference
ChEBI 28527
ChEMBL CHEMBL226335
DrugBank DB01698
DrugCentral 3535
FDA SRS 5G06TVY3R7
Human Metabolome Database HMDB0003249
KEGG C05625
PDB RUT
PubChem 5280805
SureChEMBL SCHEMBL23243
ZINC ZINC000004096846
CONTENTS