Geranylcitronellol



Compound IDCDAMM01864
Common nameGeranylcitronellol
IUPAC name3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-ol
Molecular formulaC20H36O

Experimental data

Retention time9.83
Adduct[2M+K]+
Actual mz623.525
Theoretical mz623.517
Error12.74
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.4547

Identifiers and class information

Inchi keyZKWFMIAGZQACFE-NWLVNBMCNA-N
SmilesOCCC(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)4
    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)12
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)-1
    Molecular weight (mol_MW)292.504
    Computed dipole moment(dipole)1.832
    Total solvent accessible surface area (SASA)708.463
    Hydrophobic component of SASA (FOSA)626.092
    Hydrophilic component of SASA (FISA)56.786
    Pie component of the SASA (PISA)25.585
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1252.7
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)1.7
    Free energy of solvation of dipole (dip^2/V)0.0026799
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0023996
    Globularity descriptor (glob)0.793254
    Predicted polarizability in cubic angstroms (QPpolrz)36.518
    Predicted hexadecane/gas partition coefficient (QPlogPC16)10.717
    Predicted octanol/gas partition coefficient (QPlogPoct)13.289
    Predicted water/gas partition coefficient (QPlogPw)2.476
    Predicted octanol/water partition coefficient (QPlogPo/w)6.083
    Predicted aqueous solubility (QPlogS)-6.637
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.433
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.999
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2866.8
    Predicted brain/blood partition coefficient (QPlogBB)-0.761
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1544.34
    Predicted skin permeability, log Kp (QPlogKp)-1.324
    PM3 calculated ionization potential (IP(ev))9.366
    PM3 calculated electron affinity (EA(eV))-0.868
    Number of likely metabolic reactions (#metab)10
    Prediction of binding to human serum albumin (QPlogKhsa)1.21
    Predicted qualitative human oral absorption (HumanOralAbsorption)1
    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)23.171
    Number of nitrogen and oxygen atoms (#NandO)1
    Number of violations of Lipinski’s rule of five (RuleOfFive)1
    Number of violations of Jorgensen’s rule of three (RuleOfThree)2

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P48449LSSLanosterol synthaseT56175SEA
    P10275ARAndrogen ReceptorT11211SwissTargetPrediction
    P18031PTPN1Protein-tyrosine phosphatase 1BT16347SwissTargetPrediction
    Q13133NR1H3LXR-alphaT52297SwissTargetPrediction
    Q14534SQLESqualene monooxygenase (by homology)T93344SwissTargetPrediction and SEA
    P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
    P49356FNTBFarnesyl protein transferaseT13127SEA
    P34972CNR2Cannabinoid receptor 2T37693SwissTargetPrediction
    P21757MSR1Macrophage scavenger receptor types I and IIT50007SEA
    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
    T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
    T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
    T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
    T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
    T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
    T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
    T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
    T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
    T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
    T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
    T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
    T16347DI0009Acute diabete complication[ICD-11: 5A2Y]P18031PTPN1
    T16347DI0062Breast cancer[ICD-11: 2C60-2C6Y]P18031PTPN1
    T16347DI0308Obesity[ICD-11: 5B80-5B81]P18031PTPN1
    T16347DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P18031PTPN1
    T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
    T93344DI0118Dermatophytosis[ICD-11: 1F28]Q14534SQLE
    T93344DI0385Skin fungal infection disorder[ICD-11: EA60]Q14534SQLE
    T46185DI0037Asthma[ICD-11: CA23]P08172CHRM2
    T46185DI0166Glaucoma[ICD-11: 9C61]P08172CHRM2
    T46185DI0278Muscle disorder[ICD-11: FB32-FB3Z]P08172CHRM2
    T46185DI0333Peptic ulcer[ICD-11: DA61]P08172CHRM2
    T46185DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08172CHRM2
    T46185DI0371Sebaceous gland disorder[ICD-11: ED91]P08172CHRM2
    T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
    T37693DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34972CNR2
    T37693DI0214Insomnia[ICD-11: 7A00-7A0Z]P34972CNR2
    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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