1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene



Compound IDCDAMM00093
Common name1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene
IUPAC name1,2,3,4-tetramethoxy-5-prop-2-enylbenzene
Molecular formulaC13H18O4

Experimental data

Retention time57.28
Adduct[M+Na]+
Actual mz261.109
Theoretical mz261.11
Error3.52
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7462

Identifiers and class information

Inchi keyHRAXJWRHSUTMCS-UHFFFAOYSA-N
SmilesCOC1=C(C(=C(C(=C1)CC=C)OC)OC)OC
SuperclassBenzenoids
ClassPhenol ethers

Pharmacokinetic properties

Number of descriptor values(#stars)2
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)6
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)238.283
Computed dipole moment(dipole)2.933
Total solvent accessible surface area (SASA)477.687
Hydrophobic component of SASA (FOSA)403.694
Hydrophilic component of SASA (FISA)0
Pie component of the SASA (PISA)73.993
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)828.637
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)3
Free energy of solvation of dipole (dip^2/V)0.0103813
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.893163
Predicted polarizability in cubic angstroms (QPpolrz)23.862
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.574
Predicted octanol/gas partition coefficient (QPlogPoct)8.44
Predicted water/gas partition coefficient (QPlogPw)3.003
Predicted octanol/water partition coefficient (QPlogPo/w)2.618
Predicted aqueous solubility (QPlogS)-3.865
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.865
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.614
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)9906.04
Predicted brain/blood partition coefficient (QPlogBB)-0.371
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)5899.29
Predicted skin permeability, log Kp (QPlogKp)-0.683
PM3 calculated ionization potential (IP(ev))8.973
PM3 calculated electron affinity (EA(eV))0.047
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)-0.034
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)28.25
Number of nitrogen and oxygen atoms (#NandO)4
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q7Z2W7TRPM8Transient receptor potential cation channel subfamily M member 8T41955SEA
P19438TNFRSF1ATumor necrosis factor receptor R1T86552SEA
Q9H4B7TUBB1Tubulin beta-1 chainT84397SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T41955DI0422Upper respiratory tract disorder[ICD-11: CA0Z]Q7Z2W7TRPM8
T86552DI0060Brain cancer[ICD-11: 2A00]P19438TNFRSF1A
T86552DI0321Ovarian cancer[ICD-11: 2C73]P19438TNFRSF1A
T84397DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9H4B7TUBB1

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