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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182320
CHEMBL3182320
Compound Name TROXERUTIN
ChEMBL Synonyms THR | TRIOXYETHYLRUTIN | FLAVONOID | Z 6000 | TROXERUTIN | VITAMIN P4
Max Phase 3
Trade Names
Molecular Formula C33H42O19

Additional synonyms for CHEMBL3182320 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(OCCO)cc(O)c4C3=O ...
Download SMILES
Standard InChI InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21 ...
Download InChI
Standard InChI Key IYVFNTXFRYQLRP-VVSTWUKXSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL3182320

Molecule Features

CHEMBL3182320 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
Angina, StableD060050EFO:0003913angina pectoris3ClinicalTrials
InflammationD007249MP:0001845inflammation1ClinicalTrials

Clinical Data

ClinicalTrials.gov TROXERUTIN
The Cochrane Collaboration TROXERUTIN

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
742.7 742.232 -2.69 15 297.12 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
19 10 3 19 10 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.92 - -1.9 -3.38 3 52 0.08

Structural Alerts

There are 6 structural alerts for CHEMBL3182320. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C05 - VASOPROTECTIVES
C05C - CAPILLARY STABILIZING AGENTS
C05CA - Bioflavonoids
C05CA04 - troxerutin

C - CARDIOVASCULAR SYSTEM
C05 - VASOPROTECTIVES
C05C - CAPILLARY STABILIZING AGENTS
C05CA - Bioflavonoids
C05CA54 - troxerutin, combinations

ChemSpider ChemSpider:IYVFNTXFRYQLRP-VVSTWUKXSA-N
PubChem SID: 144205003

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182320



ACToR 7085-55-4
Brenda 172279
DrugBank DB13124
DrugCentral 2778
eMolecules 26752256
EPA CompTox Dashboard DTXSID4045929
FDA SRS 7Y4N11PXO8
Human Metabolome Database HMDB0006083
MolPort MolPort-003-939-710
Nikkaji J9.645H
PubChem 5486699
PubChem: Thomson Pharma 14937865 16446326
Selleck Troxerutin
SureChEMBL SCHEMBL142110
ZINC ZINC000085552699

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