RUTIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 5G06TVY3R7

Structure
InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N
Smile 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
- 34400-87700 - 33800
Enzyme Oxidoreductase
- 1531000-1584893.19 - - 12.65
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 14
Enzyme Phosphatase
- - - - 71.68-158.55
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 3.8 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 281000-296000 - 17500 75.2
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 24300 - - -
Enzyme Protease Serine protease Serine protease SC clan Serine protease S9B subfamily
- 145000 - - -
Enzyme Transferase
- - - - 12.75
Enzyme
- 34400-87700 - 17500 71.68-158.55
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -17.46--2.73
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 2160 - - -
Ion channel Other ion channel Chloride channel Cystic fibrosis transmembrane conductance regulator
- - 65800 - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neuromedin U receptor
1200 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 9340 -
Secreted protein
- 41900 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 136900-138038.43 - - -
Unclassified protein
- 104000 260 - 19-66

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Venous Thrombosis 3 D020246 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 28527
ChEMBL CHEMBL226335
DrugBank DB01698
DrugCentral 3535
EPA CompTox DTXSID3022326
FDA SRS 5G06TVY3R7
Human Metabolome Database HMDB03249
KEGG C05625
PDB RUT
PubChem 5280805
SureChEMBL SCHEMBL23243
ZINC ZINC000004096846
CONTENTS