IMPPAT Phytochemical information: 
Magnolol
Magnolol
Summary

SMILES: C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O
InChI: InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
DeepSMILES: C=CCcccccc6)cccCC=C)))ccc6O))))))))O
Scaffold Graph/Node/Bond level: c1ccc(-c2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(C2CCCCC2)CC1
Scaffold Graph level: C1CCC(C2CCCCC2)CC1
Functional groups: C=CC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Biphenyls and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Neolignans
Synonymous chemical names:
magnolol, Magnolol
External chemical identifiers:
CID:CID_72300; ChEMBL:CHEMBL180920; ChEBI:CHEBI:6643; ZINC:ZINC000000001645; FDASRS:001E35HGVF; SureChEMBL:SCHEMBL132477; MolPort-002-507-434
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Magnolol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 266.34
Log P RDKit 4.22
Topological polar surface area (Å2) RDKit 40.46
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.11
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Magnolol
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.795312
Magnolol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.39
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Magnolol
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000095ENSG00000224143EHMT210919NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_000853ENSG00000276155MAPT4137NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245NPASS
TAR_EXP_000914ENSG00000168412MTNR1A4543ChEMBL, NPASS
TAR_EXP_000845ENSG00000166949SMAD34088NPASS
TAR_EXP_000915ENSG00000134640MTNR1B4544ChEMBL, NPASS
TAR_EXP_000818ENSG00000187258NPSR1387129NPASS
TAR_EXP_000701ENSG00000164120HPGD3248NPASS
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_001031ENSG00000112312GMNN51053NPASS
TAR_EXP_000604ENSG00000112164GLP1R2740ChEMBL, NPASS
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS
TAR_EXP_001171ENSG00000132170PPARG5468BindingDB, ChEMBL
TAR_EXP_000533ENSG00000113327GABRG22566ChEMBL
TAR_EXP_000528ENSG00000145864GABRB22561ChEMBL, NPASS
TAR_EXP_001372ENSG00000115665SLC5A760482ChEMBL, NPASS
TAR_EXP_001170ENSG00000112033PPARD5467ChEMBL
TAR_EXP_001468ENSG00000204842ATXN26311NPASS
TAR_EXP_000521ENSG00000022355GABRA12554BindingDB, ChEMBL
TAR_EXP_001300ENSG00000160801PTH1R5745NPASS
TAR_EXP_000504ENSG00000179593ALOX15B247NPASS
TAR_EXP_000475ENSG00000120948TARDBP23435NPASS
TAR_EXP_001892ENSG00000135898GPR559290ChEMBL, NPASS
TAR_EXP_000417ENSG00000111275ALDH2217BindingDB, ChEMBL
TAR_EXP_001851ENSG00000282607MGAM8972ChEMBL
TAR_EXP_000188ENSG00000188822CNR21269BindingDB, ChEMBL, NPASS
TAR_EXP_000187ENSG00000118432CNR11268BindingDB, ChEMBL, NPASS
TAR_EXP_000102ENSG00000091428RAPGEF411069NPASS
TAR_EXP_000519ENSG00000171298GAA2548NPASS