Compound ID	CDAMM02909
Common name	1-Phenylethanol
IUPAC name	1-phenylethanol
Molecular formula	C₈H₁₀O

Experimental data

Retention time	14.27
Adduct	[M+Na]+
Actual mz	145.063
Theoretical mz	145.062
Error	6.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1398

Identifiers and class information

Inchi key	WAPNOHKVXSQRPX-UHFFFAOYNA-N
Smiles	OC(C=1C=CC=CC1)C
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

Clitoria ternatea L.

External sources

HMDB ID	HMDB0032619
KNApSAcK ID	C00051575
FooDB ID	FDB006076
DrugBank ID	DB04784
ChEBI ID	CHEBI:16346
Pubchem Compound ID	7409
PlantCyc ID
UNPD ID	UNPD33470
Coconut ID	CNP0207239
LipidMAPS ID
NANPDB ID

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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	122.166
Computed dipole moment(dipole)	1.798
Total solvent accessible surface area (SASA)	335.136
Hydrophobic component of SASA (FOSA)	98.726
Hydrophilic component of SASA (FISA)	44.775
Pie component of the SASA (PISA)	191.635
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	515.911
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.7
Free energy of solvation of dipole (dip^2/V)	0.0062685
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0050726
Globularity descriptor (glob)	0.928241
Predicted polarizability in cubic angstroms (QPpolrz)	15.039
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.029
Predicted octanol/gas partition coefficient (QPlogPoct)	6.626
Predicted water/gas partition coefficient (QPlogPw)	4.832
Predicted octanol/water partition coefficient (QPlogPo/w)	1.825
Predicted aqueous solubility (QPlogS)	-0.909
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.374
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.607
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3726.49
Predicted brain/blood partition coefficient (QPlogBB)	0.097
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2050.49
Predicted skin permeability, log Kp (QPlogKp)	-1.478
PM3 calculated ionization potential (IP(ev))	9.708
PM3 calculated electron affinity (EA(eV))	-0.196
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.389
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)	21.392
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
Q16853	AOC3	Amine oxidase, copper containing	T69619	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
P08473	MME	Neprilysin	T05409	SEA
P31645	SLC6A4	Serotonin transporter (by homology)	T27812	SEA
Q96RJ0	TAAR1	Trace amine-associated receptor 1 (by homology)	T99524	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
P10145	CXCL8	Interleukin-8	T22658	SEA
P23975	SLC6A2	Norepinephrine transporter	T21945	SEA
P41146	OPRL1	Nociceptin receptor	T52921	SEA
Q6DWJ6	GPR139	Probable G-protein coupled receptor 139	T84439	SEA
P35499	SCN4A	Sodium channel protein type IV alpha subunit	T02546	SEA
P15169	CPN1	Carboxypeptidase N, catalytic subunit	T34471	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T69619	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q16853	AOC3
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T05409	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08473	MME
T27812	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P31645	SLC6A4
T27812	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P31645	SLC6A4
T27812	DI0087	Chronic pain	[ICD-11: MG30]	P31645	SLC6A4
T27812	DI0096	concerning food/fluid intake symptom	[ICD-11: MG43]	P31645	SLC6A4
T27812	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P31645	SLC6A4
T27812	DI0105	Cough	[ICD-11: MD12]	P31645	SLC6A4
T27812	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P31645	SLC6A4
T27812	DI0264	Migraine	[ICD-11: 8A80]	P31645	SLC6A4
T27812	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	P31645	SLC6A4
T27812	DI0308	Obesity	[ICD-11: 5B80-5B81]	P31645	SLC6A4
T27812	DI0324	Pain	[ICD-11: MG30-MG3Z]	P31645	SLC6A4
T99524	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	Q96RJ0	TAAR1
T99524	DI0149	Focal/segmental autonomic disorder	[ICD-11: 8D8A]	Q96RJ0	TAAR1
T99524	DI0290	Narcolepsy	[ICD-11: 7A20]	Q96RJ0	TAAR1
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T22658	DI0324	Pain	[ICD-11: MG30-MG3Z]	P10145	CXCL8
T21945	DI0013	Acute pain	[ICD-11: MG31]	P23975	SLC6A2
T21945	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P23975	SLC6A2
T21945	DI0087	Chronic pain	[ICD-11: MG30]	P23975	SLC6A2
T21945	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P23975	SLC6A2
T21945	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P23975	SLC6A2
T21945	DI0166	Glaucoma	[ICD-11: 9C61]	P23975	SLC6A2
T21945	DI0264	Migraine	[ICD-11: 8A80]	P23975	SLC6A2
T21945	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	P23975	SLC6A2
T21945	DI0308	Obesity	[ICD-11: 5B80-5B81]	P23975	SLC6A2
T21945	DI0324	Pain	[ICD-11: MG30-MG3Z]	P23975	SLC6A2
T21945	DI0395	Stomach cancer	[ICD-11: 2B72]	P23975	SLC6A2
T52921	DI0039	Atopic eczema	[ICD-11: EA80]	P41146	OPRL1
T52921	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P41146	OPRL1
T52921	DI0173	Headache	[ICD-11: 8A80-8A84]	P41146	OPRL1
T52921	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P41146	OPRL1
T84439	DI0377	Sex development malformative disorder	[ICD-11: LD2A]	Q6DWJ6	GPR139
T02546	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	P35499	SCN4A
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH