α-mangostin   Click here for help

GtoPdb Ligand ID: 13469

Synonyms: alpha-mangostin
PDB Ligand
Compound class: Natural product
Comment: α-mangostin is a natural product found in Garcinia (mangosteen) species and other plants. It has been reported to act as a relatively low potency phosphodiesterase 4 (PDE4) inhibitor in vitro [1]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 96.22
Molecular weight 410.46
XLogP 4.08
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(CC=C(C)C)C(=C(C=C3O2)O)OC)O)C
Isomeric SMILES CC(=CCC1=C(C2=C(C=C1O)OC3=CC(=C(C(=C3C2=O)CC=C(C)C)OC)O)O)C
InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
InChI Key GNRIZKKCNOBBMO-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Synonyms Click here for help
alpha-mangostin
Database Links Click here for help
BindingDB Ligand 50214969
ChEBI CHEBI:67547
ChEMBL Ligand CHEMBL323197
DrugBank Ligand DB14371
GtoPdb PubChem SID 500839879
PubChem CID 5281650
RCSB PDB Ligand MKS
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MedChemExpress
alpha-Mangostin (links to external site)
Cat. No. HY-N0328
alpha-Mangostin (Standard) (links to external site)
Cat. No. HY-N0328R