2-Phenylethanol



Compound IDCDAMM00296
Common name2-Phenylethanol
IUPAC name2-phenylethanol
Molecular formulaC8H10O

Experimental data

Retention time10.591
Adduct[M+H]+
Actual mz123.08
Theoretical mz123.08
Error2.77
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.54

Identifiers and class information

Inchi keyWRMNZCZEMHIOCP-UHFFFAOYSA-N
SmilesOCCC=1C=CC=CC1
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Plant source

  • Pedalium murex L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)3
    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)3
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)122.166
    Computed dipole moment(dipole)1.956
    Total solvent accessible surface area (SASA)339.932
    Hydrophobic component of SASA (FOSA)86.481
    Hydrophilic component of SASA (FISA)56.836
    Pie component of the SASA (PISA)196.615
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)519.566
    Number of hydrogen bond donors (donorHB)1
    Number of hydrogen bond acceptors (accptHB)1.7
    Free energy of solvation of dipole (dip^2/V)0.0073645
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.005001
    Globularity descriptor (glob)0.919462
    Predicted polarizability in cubic angstroms (QPpolrz)14.59
    Predicted hexadecane/gas partition coefficient (QPlogPC16)5.095
    Predicted octanol/gas partition coefficient (QPlogPoct)6.503
    Predicted water/gas partition coefficient (QPlogPw)4.738
    Predicted octanol/water partition coefficient (QPlogPo/w)1.737
    Predicted aqueous solubility (QPlogS)-1.029
    Conformation-independent predicted aqueous solubility (CIQPlogS)-1.374
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.773
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2863.67
    Predicted brain/blood partition coefficient (QPlogBB)-0.066
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1542.52
    Predicted skin permeability, log Kp (QPlogKp)-1.586
    PM3 calculated ionization potential (IP(ev))9.612
    PM3 calculated electron affinity (EA(eV))-0.273
    Number of likely metabolic reactions (#metab)2
    Prediction of binding to human serum albumin (QPlogKhsa)-0.424
    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)23.172
    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
    Q16853AOC3Amine oxidase, copper containingT69619SEA
    Q99720SIGMAR1Sigma opioid receptorT46360SEA
    P15144ANPEPAminopeptidase NT67272SEA
    P21397MAOAMonoamine oxidase AT83875SEA
    P00918CA2Carbonic anhydrase IIT20401SEA
    P27338MAOBMonoamine oxidase BT83011SEA
    Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SEA
    Q05940SLC18A2Synaptic vesicular amine transporter (by homology)T48873SEA
    Q14832GRM3Metabotropic glutamate receptor 3T02719SEA
    P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
    P14920DAOD-amino-acid oxidaseT33124SEA
    O00519FAAHAnandamide amidohydrolaseT11754SEA
    Q01650SLC7A5L-type amino acid transporter 1 (by homology)T48330SEA
    P14902IDO1Indoleamine 2,3-dioxygenaseT89697SEA
    O14842FFAR1Free fatty acid receptor 1T25608SEA
    P09917ALOX5Arachidonate 5-lipoxygenaseT00140SEA
    O15054KDM6BLysine-specific demethylase 6BT56057SEA
    Q16831UPP1Uridine phosphorylase 1 (by homology)T97388SEA
    Q15722LTB4RLeukotriene B4 receptor 1T59626SEA
    Q99685MGLLMonoglyceride lipaseT18664SEA
    Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
    P00813ADAAdenosine deaminaseT03661SEA
    P15085CPA1Carboxypeptidase A1T33966SEA
    Q9Y4D2DAGLASn1-specific diacylglycerol lipase alphaT03150SEA
    P09601HMOX1Heme oxygenase 1 (by homology)T25703SEA
    Q16548BCL2A1Bcl-2-related protein A1 (by homology)T12797SEA
    Q13224GRIN2BGlutamate [NMDA] receptor subunit epsilon 2T76414SEA
    P30837ALDH1B1Acetaldehyde dehydrogenaseT99641SEA
    O95822MLYCDMalonyl-CoA decarboxylaseT98078SEA
    Q99571P2RX4P2X purinoceptor 4T60330SEA
    O95749GGPS1GeranyltranstransferaseT86528SEA
    P09172DBHDopamine beta hydroxylaseT74937SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T69619DI0190Hypertension[ICD-11: BA00-BA04]Q16853AOC3
    T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
    T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
    T83875DI0117Depression[ICD-11: 6A70-6A7Z]P21397MAOA
    T83875DI0331Parkinsonism[ICD-11: 8A00]P21397MAOA
    T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
    T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
    T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
    T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
    T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
    T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
    T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
    T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
    T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
    T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
    T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
    T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
    T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
    T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
    T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
    T48873DI0079Choreiform disorder[ICD-11: 8A01]Q05940SLC18A2
    T48873DI0125Dissociative neurological symptom disorder[ICD-11: 6B60]Q05940SLC18A2
    T48873DI0129Dystonic disorder[ICD-11: 8A02]Q05940SLC18A2
    T48873DI0137Essential hypertension[ICD-11: BA00]Q05940SLC18A2
    T48873DI0190Hypertension[ICD-11: BA00-BA04]Q05940SLC18A2
    T02719DI0370Schizophrenia[ICD-11: 6A20]Q14832GRM3
    T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
    T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
    T33124DI0038Ataxic disorder[ICD-11: 8A03]P14920DAO
    T33124DI0370Schizophrenia[ICD-11: 6A20]P14920DAO
    T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
    T89697DI0117Depression[ICD-11: 6A70-6A7Z]P14902IDO1
    T25608DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O14842FFAR1
    T00140DI0037Asthma[ICD-11: CA23]P09917ALOX5
    T00140DI0147Filariasis[ICD-11: 1F66]P09917ALOX5
    T00140DI0403Thrombocytopenia[ICD-11: 3B64]P09917ALOX5
    T97388DI0292Nasopharyngitis[ICD-11: CA00]Q16831UPP1
    T59626DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]Q15722LTB4R
    T59626DI0355Pulmonary disease[ICD-11: 1B10-1F85]Q15722LTB4R
    T59626DI0361Renal cell carcinoma[ICD-11: 2C90]Q15722LTB4R
    T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
    T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
    T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
    T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
    T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
    T25703DI0294Neonatal hyperbilirubinaemia[ICD-11: KA87]P09601HMOX1
    T76414DI0024Alpha-1-antitrypsin deficiency[ICD-11: 5C5A]Q13224GRIN2B
    T99641DI0396Substance abuse[ICD-11: 6C40]P30837ALDH1B1
    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
    T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
    T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH

    Copyright © 2025