General
Preferred name
BERGAMOTTIN
Synonyms
Bergaptin ()
5-Geranoxypsoralen ()
Bergamotine ()
Bergomottin ()
P&D ID
PD060933
CAS
7380-40-7
Tags
available
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
4
Cayman Chemical Bioactives
MedChem Express Bioactive Compound Library
TargetMol Bioactive Compound Library
ZINC Tool Compounds
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
24
Properties
(calculated by RDKit )
Molecular Weight
338.15
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
0
Rotatable Bonds
6
Ring Count
3
Aromatic Ring Count
3
cLogP
5.61
TPSA
52.58
Fraction CSP3
0.29
Chiral centers
0.0
Largest ring
6.0
QED
0.43
Structural alerts
2
aggregator (Aggregator Advisor)
Aggregators
aggregator (ZINC)
Aggregators
Related compounds
Custom attributes
(extracted from source data)
Pathway
Metabolism
Metabolic Enzyme/Protease
Target
CYP1A1
Cytochrome P450
Source data
