General
Preferred name
SILIBININ
Synonyms
Silibinin A ()
Silymarin I ()
Silybin ()
Silibinin (Silybin) ()
SILYBIN A ()
(±)-Silybin ()
Silibinin (mixture of Silybin A and Silybin B) ()
Silibinin (NSC 651520) ()
Silybin, Silibinin A, Silymarin I, Flavobin ()
Silymarin ()
NSC-651520 ()
P&D ID
PD000541
CAS
22888-70-6
36804-17-8
Tags
drug candidate
nuisance
natural product
available
Drug Status
experimental
investigational
Max Phase
Phase 3
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 Silibinin is a naturally occurring plant metabolite that is found in the milk thistle Silybum marianum. (GtoPdb)
Cell lines
1
Organisms
1
Compound Sets
15
AdooQ Bioactive Compound Library
A10842
Cayman Chemical Bioactives
10006211
ChEMBL Drugs
CHEMBL431701
Concise Guide to Pharmacology 2023/24
12449
Drug Repurposing Hub
DrugBank
DB09298
Guide to Pharmacology
12449
MedChem Express Bioactive Compound Library
HY-13748
HY-139637
NPC Screening Collection
Nuisance compounds in cellular assays
ReFrame library
Selleckchem Bioactive Compound Library
Silibinin(Silybin)
TargetMol Bioactive Compound Library
T1660
The Spectrum Collection
ZINC Tool Compounds
ZINC000002033589
External IDs
32
Properties
(calculated by RDKit )
Molecular Weight
482.12
Hydrogen Bond Acceptors
10
Hydrogen Bond Donors
5
Rotatable Bonds
4
Ring Count
5
Aromatic Ring Count
3
cLogP
2.36
TPSA
155.14
Fraction CSP3
0.24
Chiral centers
4.0
Largest ring
6.0
QED
0.37
Structural alerts
4
aggregator (Aggregator Advisor)
Aggregators
aggregator (ZINC)
Aggregators
Aggregation
Nuisance compounds in cellular assays
Aggregator (Nuisance compounds in cellular assays)
Aggregators
Related compounds
Custom attributes
(extracted from source data)
Pathway
NF-¦ÊB
Autophagy
Immunology/Inflammation
Metabolic Enzyme/Protease
NF-κB
Indication
hepatic cirrhosis
Target
ALOX5
Reactive Oxygen Species
MOA
Cytochrome P450 inhibitor
Source data