bergapten   Click here for help

GtoPdb Ligand ID: 12431

Synonyms: 5-Methoxypsoralen | 5-MOP | bergaptene | Heraclin | O-Methylbergaptol
Compound class: Natural product
Comment: Bergapten is a natural product found in Ficus auriculata and Ficus virens. It has been investigated for clinical applications.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 44.76
Molecular weight 216.19
XLogP 1.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Isomeric SMILES COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
InChI Key BGEBZHIAGXMEMV-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel