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 0
Enzyme Oxidoreductase
- 13000 - - 13
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 14
Enzyme Phosphatase
- - - - 72-159
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 16000 - 17500 75
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 24300 - - -
Enzyme
- 34400-87700 - 17500 72-159
Epigenetic regulator Eraser Lysine demethylase Lysine-specific demethylase
- 2160 - - -
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 - - -
Unclassified protein
- - - - 19-66

Indications

Mesh Heading Maximum Phase Mesh ID Reference
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 HMDB0003249
KEGG C05625
PDB RUT
PubChem 5280805
SureChEMBL SCHEMBL23243
ZINC ZINC000004096846
CONTENTS