Compound ID	CDAMM02353
Common name	(S)-4-Hydroxymandelonitrile
IUPAC name	2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
Molecular formula	C₈H₇NO₂

Experimental data

Retention time	14.98
Adduct	[M+H]+
Actual mz	150.055
Theoretical mz	150.055
Error	0.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2063

Identifiers and class information

Inchi key	HOOOPXDSCKBLFG-MRVPVSSYSA-N
Smiles	N#CC(O)C1=CC=C(O)C=C1
Superclass	Benzenoids
Class	Phenols

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0060318
KNApSAcK ID	C00034140
FooDB ID	FDB001861
DrugBank ID	DB03430
ChEBI ID	CHEBI:16660
Pubchem Compound ID	166768
PlantCyc ID	CPD-12889
UNPD ID	UNPD120413
Coconut ID	CNP0245965
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	149.149
Computed dipole moment(dipole)	2.65
Total solvent accessible surface area (SASA)	354.323
Hydrophobic component of SASA (FOSA)	19.958
Hydrophilic component of SASA (FISA)	171.732
Pie component of the SASA (PISA)	162.633
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	543.351
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.95
Free energy of solvation of dipole (dip^2/V)	0.0129262
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0157657
Globularity descriptor (glob)	0.908837
Predicted polarizability in cubic angstroms (QPpolrz)	14.576
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.045
Predicted octanol/gas partition coefficient (QPlogPoct)	9.704
Predicted water/gas partition coefficient (QPlogPw)	8.784
Predicted octanol/water partition coefficient (QPlogPo/w)	0.004
Predicted aqueous solubility (QPlogS)	-1.707
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.275
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.783
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	233.006
Predicted brain/blood partition coefficient (QPlogBB)	-1.064
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	102.459
Predicted skin permeability, log Kp (QPlogKp)	-3.728
PM3 calculated ionization potential (IP(ev))	9.455
PM3 calculated electron affinity (EA(eV))	0.043
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.717
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	69.34
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)	70.81
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
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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