General
Preferred name
Alloin
Synonyms
ALOIN ()
Aloin(mixture of A&B) ()
Isobarbaloin ()
Aloin B ()
Barbaloin ()
Aloin A ()
Aloins ()
Aloinum ()
P&D ID
PD001478
CAS
5133-19-7
8015-61-0
28371-16-6
452311-56-7
Tags
available
drug
natural product
Drug Status
approved
experimental
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 Aloin (mixture of A&B) is anthraquinone derivative isolated from Aloe vera. Aloin (mixture of A&B) has diverse biological activities such as anti-inflammatory, immunity, antidiabetic, antioxidant, antibacterial, antifungal, and antitumor activities. Aloin (mixture of A&B) also an effective inhibitor of stimulated granulocyte matrix metalloproteinases (MMPs)[1][2].
DESCRIPTION Aloin is a mixture of stereoisomers, aloin A (barbaloin; 10S) and aloin B (isobarbaloin; 10R). We show the molecule without stereo specification at the 10 position to represent the mixture. It is a naturally ocurring compound that is present in Aloe species, that has laxative activity. (GtoPdb)
Compound Sets
9
Cayman Chemical Bioactives
22435
ChEMBL Drugs
CHEMBL497001
Concise Guide to Pharmacology 2023/24
12498
DrugBank
DB15477
DrugBank Approved Drugs
DB15477
Guide to Pharmacology
12498
MedChem Express Bioactive Compound Library
HY-N6013
Selleckchem Bioactive Compound Library
aloin-b
The Spectrum Collection
External IDs
15
Properties
(calculated by RDKit )
Molecular Weight
418.13
Hydrogen Bond Acceptors
9
Hydrogen Bond Donors
7
Rotatable Bonds
3
Ring Count
4
Aromatic Ring Count
2
cLogP
-0.89
TPSA
167.91
Fraction CSP3
0.38
Chiral centers
6.0
Largest ring
6.0
QED
0.33
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
Bacterial
Fungal
MMP
Antiviral
Pathway
Anti-infection
Metabolic Enzyme/Protease
Source data