thromboxane A2   Click here for help

GtoPdb Ligand ID: 4482

Abbreviated name: TXA2
Compound class: Metabolite
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View more information in the IUPHAR Pharmacology Education Project: thromboxane a2

2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 75.99
Molecular weight 352.22
XLogP 4.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1OC2CC(C1CC=CCCCC(=O)O)O2)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1O[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O2)O
InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1
InChI Key DSNBHJFQCNUKMA-SCKDECHMSA-N
Natural/Endogenous Targets
Target
TP receptor
Enzymes Catalysing Reactions with this Compound as a Substrate or Product
Enzyme EC number Reaction Reference
CYP5A1
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference
Targets where the ligand is described in the comment field
Target Comment
Ligand mentioned in the following text fields