General
Preferred name
PURPURIN
Synonyms
1,2,4-Trihydroxyanthraquinone ()
Hydroxylizaric acid ()
Verantin ()
1,2,4-Trihydroxyanthraquinone, Hydroxylizaric acid, Verantin ()
1,2,4-Trihydroxy-Anthraquinone ()
P&D ID
PD000957
CAS
81-54-9
Tags
natural product
drug candidate
available
Drug indication
Discovery agent
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Cell lines
0
Organisms
1
Compound Sets
7
Cayman Chemical Bioactives
11752
DrugMAP
DMYWRL6
MedChem Express Bioactive Compound Library
HY-N0571
NIH Mechanistic Set
Selleckchem Bioactive Compound Library
purpurin
TargetMol Bioactive Compound Library
T5648
The Spectrum Collection
External IDs
27
Properties
(calculated by RDKit )
Molecular Weight
256.04
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
3
Rotatable Bonds
0
Ring Count
3
Aromatic Ring Count
2
cLogP
1.58
TPSA
94.83
Fraction CSP3
0.0
Chiral centers
0.0
Largest ring
6.0
QED
0.42
Structural alerts
1
quinone_A(370)
[!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1
PAINS Family A
Custom attributes
(extracted from source data)
Pathway
Metabolism
Neuroscience
Anti-infection
Target
MAO-A
antibiotic
Bacterial
Fungal
Fungal,P450 (e.g. CYP17)
Source data