5H78PF   Click here for help

GtoPdb Ligand ID: 11351

Compound class: Synthetic organic
Comment: 5H78PF is a small-molecule probe that can be used to explore the active site cavity of cytochrome P450 enzyme 1A2 [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 55.76
Molecular weight 294.09
XLogP 3.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C1CC(Oc2c1c(O)cc1c2C=CCO1)c1ccccc1
Isomeric SMILES O=C1CC(Oc2c1c(O)cc1c2C=CCO1)c1ccccc1
InChI InChI=1S/C18H14O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,10,15,20H,8-9H2
InChI Key USERNAUADQTGOU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-hydroxy-2-phenyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one
Database Links Click here for help
GtoPdb PubChem SID 440816720
Search Google for chemical match using the InChIKey USERNAUADQTGOU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone USERNAUADQTGOU
UniChem Compound Search for chemical match using the InChIKey USERNAUADQTGOU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey USERNAUADQTGOU-UHFFFAOYSA-N