Details of the Drug

General Information of Drug (ID: DM9YE6K)

Drug Name
METHYLHONOKIOL
Synonyms
4-O-Methylhonokiol; 68592-15-4; METHYLHONOKIOL; 4-O-Methyl honokiol; 4-methoxyhonokiol; HONOKIOL MONO-METHYL ETHER; CHEMBL89700; (1,1'-Biphenyl)-2-ol, 4'-methoxy-3',5-di-2-propenyl-; [1,1'-Biphenyl]-2-ol, 4'-methoxy-3',5-di-2-propenyl-; Magreth-14a; NSC293101; 4'-O-Methylhonokiol; AC1L4DQF; 4'-O-methylhonokiol, MH; SCHEMBL12391677; CTK5C8246; DTXSID50218693; ZINC1566147; HY-U00450; BDBM50295926; AKOS028111321; NSC-293101; CS-0035406; 5,3''-Diallyl-4''-methoxy-biphenyl-2-ol; 3,5'-diallyl-2'-hydroxy-4-methoxybiphenyl
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 280.4
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H20O2
IUPAC Name
2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol
Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C
InChI
InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3
InChIKey
OQFHJKZVOALSPV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
155160
ChEBI ID
CHEMBL89700
CAS Number
68592-15-4
TTD ID
D01OFH
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LOX-5 messenger RNA (ALOX5 mRNA) TTSJ6Q4 LOX5_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design and synthesis of ten biphenyl-neolignan derivatives and their in vitro inhibitory potency against cyclooxygenase-1/2 activity and 5-lipoxyge... Bioorg Med Chem. 2009 Jul 1;17(13):4459-65.