Compound ID	CDAMM02100
Common name	Tyrosol
IUPAC name	4-(2-hydroxyethyl)phenol
Molecular formula	C₈H₁₀O₂

Experimental data

Retention time	8.6
Adduct	[M+NH4]+
Actual mz	156.101
Theoretical mz	156.102
Error	2.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8407

Identifiers and class information

Inchi key	YCCILVSKPBXVIP-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1)CCO
Superclass	Benzenoids
Class	Phenols

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0004284
KNApSAcK ID	C00029515
FooDB ID	FDB012695
DrugBank ID
ChEBI ID	CHEBI:1879
Pubchem Compound ID	10393
PlantCyc ID	CPD3O-4151
UNPD ID	UNPD17214
Coconut ID	CNP0160217
LipidMAPS ID
NANPDB ID	NANPDB_4154

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	138.166
Computed dipole moment(dipole)	2.344
Total solvent accessible surface area (SASA)	352.376
Hydrophobic component of SASA (FOSA)	86.459
Hydrophilic component of SASA (FISA)	111.477
Pie component of the SASA (PISA)	154.44
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	542.429
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	2.45
Free energy of solvation of dipole (dip^2/V)	0.0101286
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0098328
Globularity descriptor (glob)	0.912826
Predicted polarizability in cubic angstroms (QPpolrz)	14.461
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.593
Predicted octanol/gas partition coefficient (QPlogPoct)	8.511
Predicted water/gas partition coefficient (QPlogPw)	6.836
Predicted octanol/water partition coefficient (QPlogPo/w)	0.966
Predicted aqueous solubility (QPlogS)	-0.97
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.434
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.679
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	868.489
Predicted brain/blood partition coefficient (QPlogBB)	-0.57
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	424.778
Predicted skin permeability, log Kp (QPlogKp)	-2.646
PM3 calculated ionization potential (IP(ev))	9.12
PM3 calculated electron affinity (EA(eV))	-0.226
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.576
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.201
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)	45.72
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
P00918	CA2	Carbonic anhydrase II	T20401	SwissTargetPrediction and SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
Q96RJ0	TAAR1	Trace amine-associated receptor 1 (by homology)	T99524	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
P42858	HTT	Huntingtin	T22496	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P62508	ESRRG	Estrogen-related receptor gamma	T59875	SEA
Q9Y345	SLC6A5	Glycine transporter 2	T58937	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA
Q96HK3	CALM	Calmodulin	T39610	SEA
O14804	TAAR5	Trace amine receptor 5	T60362	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
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
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T22496	DI0079	Choreiform disorder	[ICD-11: 8A01]	P42858	HTT
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH
T39610	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q96HK3	CALM
T39610	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q96HK3	CALM
T39610	DI0370	Schizophrenia	[ICD-11: 6A20]	Q96HK3	CALM