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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL226335
CHEMBL226335
Compound Name RUTIN
ChEMBL Synonyms NSC-9220 | RUTOSIDE | RUTIN | NSC-115918
Max Phase 2
Trade Names
Molecular Formula C27H30O16

Additional synonyms for CHEMBL226335 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5 ...
Download SMILES
Standard InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18 ...
Download InChI
Standard InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL226335

Molecule Features

CHEMBL226335 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus2ClinicalTrials
Child Development Disorders, PervasiveD002659EFO:0003756autism spectrum disorder2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov RUTIN
The Cochrane Collaboration RUTIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
610.5 610.1534 -1.69 6 269.43 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
16 10 3 16 10 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.17 - -.9 -2.44 3 43 0.14

Structural Alerts

There are 7 structural alerts for CHEMBL226335. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C05 - VASOPROTECTIVES
C05C - CAPILLARY STABILIZING AGENTS
C05CA - Bioflavonoids
C05CA51 - rutoside, combinations

C - CARDIOVASCULAR SYSTEM
C05 - VASOPROTECTIVES
C05C - CAPILLARY STABILIZING AGENTS
C05CA - Bioflavonoids
C05CA01 - rutoside

ChemSpider ChemSpider:IKGXIBQEEMLURG-NVPNHPEKSA-N
PubChem SID: 144205498 SID: 144209800 SID: 170465691 SID: 26719694 SID: 29216321

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL226335



ACToR 115888-40-9
Brenda 151059 212013
ChEBI 28527
DrugBank DB01698
DrugCentral 3535
eMolecules 1935978
EPA CompTox Dashboard DTXSID3022326
FDA SRS 5G06TVY3R7
Human Metabolome Database HMDB0003249
IBM Patent System E42BBD3D0FB86AC9E67F171DBA4CC4FD
KEGG Ligand C05625
LINCS LSM-2457
Mcule MCULE-3630786289 MCULE-7397273315
Metabolights MTBLC28527
MolPort MolPort-001-740-246
NIH Clinical Collection SAM001246528
Nikkaji J818D
PDBe RUT
PubChem 5280805
PubChem: Drugs of the Future 12015663
PubChem: Thomson Pharma 14936333 14789521
Selleck Rutin(Rutoside)
SureChEMBL SCHEMBL23243
ZINC ZINC000004096846

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IKGXIBQEEMLURG-NVPNHPEKSA-N spacer
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