(R)-11,12,13-Trinor-1(5),6,9-guaiatrien-8-one



Compound IDCDAMM01745
Common name(R)-11,12,13-Trinor-1(5),6,9-guaiatrien-8-one
IUPAC name1,4-dimethyl-2,3-dihydro-1H-azulen-6-one
Molecular formulaC12H14O

Experimental data

Retention time19.01
Adduct[M+H]+
Actual mz175.112
Theoretical mz175.111
Error4.71
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.5829

Identifiers and class information

Inchi keyMDFATIDEXXOYPV-UHFFFAOYNA-N
SmilesO=C1C=CC2=C(C(=C1)C)CCC2C
SuperclassHydrocarbon derivatives
ClassTropones

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)0
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)174.242
Computed dipole moment(dipole)6.304
Total solvent accessible surface area (SASA)389.848
Hydrophobic component of SASA (FOSA)283.821
Hydrophilic component of SASA (FISA)58.806
Pie component of the SASA (PISA)47.221
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)654.419
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0607324
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.935061
Predicted polarizability in cubic angstroms (QPpolrz)20.487
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.409
Predicted octanol/gas partition coefficient (QPlogPoct)7.918
Predicted water/gas partition coefficient (QPlogPw)3.348
Predicted octanol/water partition coefficient (QPlogPo/w)2.239
Predicted aqueous solubility (QPlogS)-2.558
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.951
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.808
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2743.14
Predicted brain/blood partition coefficient (QPlogBB)0.115
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1472.46
Predicted skin permeability, log Kp (QPlogKp)-2.437
PM3 calculated ionization potential (IP(ev))9.077
PM3 calculated electron affinity (EA(eV))0.772
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.017
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)29.566
Number of nitrogen and oxygen atoms (#NandO)1
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

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names

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