(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one



Compound IDCDAMM02694
Common name(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one
IUPAC name6,10-dimethyl-9-methylideneundec-5-en-2-one
Molecular formulaC14H24O

Experimental data

Retention time14.27
Adduct[M+H]+
Actual mz209.189
Theoretical mz209.19
Error7.06
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9754

Identifiers and class information

Inchi keyGVHYGHSXSIDTDI-KPKJPENVSA-N
SmilesO=C(C)CCC=C(C)CCC(=C)C(C)C
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)7
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)208.343
Computed dipole moment(dipole)3.635
Total solvent accessible surface area (SASA)541.838
Hydrophobic component of SASA (FOSA)454.235
Hydrophilic component of SASA (FISA)52.5
Pie component of the SASA (PISA)35.102
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)917.655
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0144009
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.842847
Predicted polarizability in cubic angstroms (QPpolrz)26.411
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.29
Predicted octanol/gas partition coefficient (QPlogPoct)8.885
Predicted water/gas partition coefficient (QPlogPw)2.045
Predicted octanol/water partition coefficient (QPlogPo/w)3.986
Predicted aqueous solubility (QPlogS)-4.298
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.57
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.242
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3148.05
Predicted brain/blood partition coefficient (QPlogBB)-0.351
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1708.73
Predicted skin permeability, log Kp (QPlogKp)-1.691
PM3 calculated ionization potential (IP(ev))9.718
PM3 calculated electron affinity (EA(eV))-0.598
Number of likely metabolic reactions (#metab)6
Prediction of binding to human serum albumin (QPlogKhsa)0.45
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)29.017
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
P48449LSSLanosterol synthaseT56175SEA
Q14534SQLESqualene monooxygenase (by homology)T93344SEA
O95749GGPS1GeranyltranstransferaseT86528SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T56175DI0035Arterial occlusive disease[ICD-11: BD40]P48449LSS
T93344DI0118Dermatophytosis[ICD-11: 1F28]Q14534SQLE
T93344DI0385Skin fungal infection disorder[ICD-11: EA60]Q14534SQLE
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

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