Compound ID	CDAMM02345
Common name	Hydroxytyrosol
IUPAC name	4-(2-hydroxyethyl)benzene-1,2-diol
Molecular formula	C₈H₁₀O₃

Experimental data

Retention time	10.43
Adduct	[M+K]+
Actual mz	193.026
Theoretical mz	193.026
Error	0.82
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2933

Identifiers and class information

Inchi key	JUUBCHWRXWPFFH-UHFFFAOYSA-N
Smiles	OC1=CC=C(C=C1O)CCO
Superclass	Benzenoids
Class	Phenols

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0005784
KNApSAcK ID	C00032635
FooDB ID	FDB008754
DrugBank ID
ChEBI ID	CHEBI:68889
Pubchem Compound ID	82755
PlantCyc ID
UNPD ID	UNPD28896
Coconut ID	CNP0275287
LipidMAPS ID
NANPDB ID

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)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	154.165
Computed dipole moment(dipole)	2.364
Total solvent accessible surface area (SASA)	364.188
Hydrophobic component of SASA (FOSA)	86.573
Hydrophilic component of SASA (FISA)	158.81
Pie component of the SASA (PISA)	118.805
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	564.805
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	3.2
Free energy of solvation of dipole (dip^2/V)	0.0098909
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.015219
Globularity descriptor (glob)	0.907343
Predicted polarizability in cubic angstroms (QPpolrz)	14.374
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.092
Predicted octanol/gas partition coefficient (QPlogPoct)	10.47
Predicted water/gas partition coefficient (QPlogPw)	8.927
Predicted octanol/water partition coefficient (QPlogPo/w)	0.217
Predicted aqueous solubility (QPlogS)	-0.946
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.486
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.598
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	308.964
Predicted brain/blood partition coefficient (QPlogBB)	-1.024
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	138.996
Predicted skin permeability, log Kp (QPlogKp)	-3.548
PM3 calculated ionization potential (IP(ev))	8.827
PM3 calculated electron affinity (EA(eV))	-0.133
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.705
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.781
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)	67.401
Number of nitrogen and oxygen atoms (#NandO)	3
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
P02766	TTR	Transthyretin	T86462	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
P07101	TH	Tyrosine 3-hydroxylase	T62390	SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P17936	IGFBP3	Insulin-like growth factor binding protein 3	T33455	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P10696	ALPG	Alkaline phosphatase placental-like	T35565	SEA
P37840	SNCA	Alpha-synuclein	T03644	SEA
P24593	IGFBP5	Insulin-like growth factor binding protein 5	T17008	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA
P01100	FOS	Proto-oncogene c-Fos	T28025	SEA
O14804	TAAR5	Trace amine receptor 5	T60362	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
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
T62390	DI0019	Adrenomedullary hyperfunction	[ICD-11: 5A75]	P07101	TH
T62390	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P07101	TH
T33455	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P17936	IGFBP3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T03644	DI0025	Alzheimer disease	[ICD-11: 8A20]	P37840	SNCA
T03644	DI0044	Autonomic nervous system disorder	[ICD-11: 8D87]	P37840	SNCA
T03644	DI0331	Parkinsonism	[ICD-11: 8A00]	P37840	SNCA
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH