General
Preferred name
Humulone
Synonyms
α-Lupulic acid ()
¦Á-Lupulic acid ()
P&D ID
PD127787
CAS
23510-81-8
26472-41-3
Tags
available
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 Humulone (¦Á-Lupulic acid), a prenylated phloroglucinol derivative, is a potent cyclooxygenase-2 (COX-2) inhibitor. Humulone acts as a positive modulator of GABAA receptor at low micromolar concentrations. Humulone is an inhibitor of bone resorption. Humulone possesses antioxidant, anti-angiogenic and apoptosis-inducing properties[1][2][3].
Compound Sets
2
MedChem Express Bioactive Compound Library
HY-N6084
Novartis Chemogenetic Library (NIBR MoA Box)
External IDs
19
Properties
(calculated by RDKit )
Molecular Weight
362.21
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
3
Rotatable Bonds
7
Ring Count
1
Aromatic Ring Count
0
cLogP
4.25
TPSA
94.83
Fraction CSP3
0.52
Chiral centers
1.0
Largest ring
6.0
QED
0.46
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Member status
member
MOA
Antioxidants
AP-1 Inhibitors
Apoptosis Inducers
Cyclooxygenase-2 Inhibitors
NF-kappaB (NFKB) Activation Inhibitors
"Antioxidants
NF-kappaB (NFKB) Activation Inhibitors"
Target
Apoptosis
COX
GABA Receptor
Pathway
Immunology/Inflammation
Membrane Transporter/Ion Channel
Neuronal Signaling
Source data