General
Preferred name
PURPURIN
Synonyms
1,2,4-Trihydroxyanthraquinone, Hydroxylizaric acid, Verantin ()
1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione ()
P&D ID
PD000957
CAS
81-54-9
Tags
available
drug candidate
Drug indication
Discovery agent
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Purpurin is a natural anthraquinone compound from Rubia cordifolia L.. Purpurin has antidepressant-like effects[1].
PRICE 29
DESCRIPTION Purpurin (Verantin) was a reversible and competitive inhibitor of MAO-A with a Ki value of 0.422??M. it exhibits anti-angiogenic, antifungal, antibiotic, and antioxidative activities.
DESCRIPTION PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) (TargetMol Bioactive Compound Library)
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
0759-0286
The Spectrum Collection
External IDs
28
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)
Target
antibiotic
Bacterial
Fungal
Fungal,P450 (e.g. CYP17)
Pathway
Anti-infection
Source data