moracin M   Click here for help

GtoPdb Ligand ID: 13466

Compound class: Natural product
Comment: Moracin M is a plant-derived compound from Morus (mulberry) species. It inhibits phosphodiesterase-4 (PDE4) isozymes, and molecular docking simulations have demonstrated its interactions with amino acids the the PDE4 active site [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 69.92
Molecular weight 242.23
XLogP 1.52
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 C1=C2C=C(C3=CC(=CC(=C3)O)O)OC2=CC(=C1)O
Isomeric SMILES C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O
InChI InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H
InChI Key LHPRYOJTASOZGJ-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
5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
Database Links Click here for help
BindingDB Ligand 50250915
ChEBI CHEBI:174251
ChEMBL Ligand CHEMBL512578
GtoPdb PubChem SID 500839876
PubChem CID 185848
Search Google for chemical match using the InChIKey LHPRYOJTASOZGJ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey LHPRYOJTASOZGJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LHPRYOJTASOZGJ-UHFFFAOYSA-N

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MedChemExpress
Moracin M (links to external site)
Cat. No. HY-122942