Methyl geranate



Compound IDCDAMM02115
Common nameMethyl geranate
IUPAC namemethyl 3,7-dimethylocta-2,6-dienoate
Molecular formulaC11H18O2

Experimental data

Retention time8.76
Adduct[M+H]+
Actual mz183.138
Theoretical mz183.138
Error1.51
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.961

Identifiers and class information

Inchi keyACOBBFVLNKYODD-CSKARUKUSA-N
SmilesO=C(OC)C=C(C)CCC=C(C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

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)4
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)182.262
Computed dipole moment(dipole)2.865
Total solvent accessible surface area (SASA)492.053
Hydrophobic component of SASA (FOSA)409.341
Hydrophilic component of SASA (FISA)57.665
Pie component of the SASA (PISA)25.048
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)794.446
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0103296
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.843067
Predicted polarizability in cubic angstroms (QPpolrz)23.311
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.995
Predicted octanol/gas partition coefficient (QPlogPoct)7.835
Predicted water/gas partition coefficient (QPlogPw)2.554
Predicted octanol/water partition coefficient (QPlogPo/w)3.134
Predicted aqueous solubility (QPlogS)-3.843
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.016
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.191
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2812.34
Predicted brain/blood partition coefficient (QPlogBB)-0.218
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1512.65
Predicted skin permeability, log Kp (QPlogKp)-2.11
PM3 calculated ionization potential (IP(ev))9.658
PM3 calculated electron affinity (EA(eV))0.088
Number of likely metabolic reactions (#metab)5
Prediction of binding to human serum albumin (QPlogKhsa)0.219
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)35.964
Number of nitrogen and oxygen atoms (#NandO)2
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
P49356FNTBFarnesyl protein transferaseT13127SEA
P49356FNTBFarnesyl protein transferaseT13127SEA
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
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
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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