General
Preferred name
OBTUSIFOLIN
Synonyms
P&D ID
PD087563
CAS
477-85-0
Tags
natural product
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
Selleckchem Bioactive Compound Library
TargetMol Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
17
Properties
(calculated by RDKit )
Molecular Weight
284.07
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
2
Rotatable Bonds
1
Ring Count
3
Aromatic Ring Count
2
cLogP
2.19
TPSA
83.83
Fraction CSP3
0.12
Chiral centers
0.0
Largest ring
6.0
QED
0.72
Structural alerts
1
quinone_A(370)
[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1
PAINS Family A
Related compounds
Custom attributes
(extracted from source data)
Pathway
oxidation-reduction
NF-¦ÊB
NF-κB
Target
antioxidant
Aldose Reductase
MOA
Antioxidant
Source data
