TROXERUTIN

Search structure
Synonyms:
THR
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C05CA04
UNII: 7Y4N11PXO8

Structure
InChI Key IYVFNTXFRYQLRP-VVSTWUKXSA-N
Smile C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)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/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H42O19
Molecular Weight 742.68
AlogP -2.69
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 15.0
Polar Surface Area 297.12
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 52.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 50

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Angina, Stable 3 D060050 ClinicalTrials
Inflammation 1 D007249 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3182320
DrugBank DB13124
DrugCentral 2778
EPA CompTox DTXSID4045929
FDA SRS 7Y4N11PXO8
Human Metabolome Database HMDB0006083
PubChem 5486699
SureChEMBL SCHEMBL142110
ZINC ZINC000085552699
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