Compound ID	CDAMM02104
Common name	(E)-2-Penten-1-ol
IUPAC name	pent-2-en-1-ol
Molecular formula	C₅H₁₀O

Experimental data

Retention time	6.63
Adduct	[2M+H]+
Actual mz	173.152
Theoretical mz	173.154
Error	7.37
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3892

Identifiers and class information

Inchi key	BTSIZIIPFNVMHF-ARJAWSKDSA-N
Smiles	OCC=CCC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0031604
KNApSAcK ID
FooDB ID	FDB004560
DrugBank ID
ChEBI ID	CHEBI:89943
Pubchem Compound ID	15306
PlantCyc ID	CPD-13229
UNPD ID	UNPD38336
Coconut ID	CNP0239009
LipidMAPS ID	LMFA05000110
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	86.133
Computed dipole moment(dipole)	1.75
Total solvent accessible surface area (SASA)	306.1
Hydrophobic component of SASA (FOSA)	237.018
Hydrophilic component of SASA (FISA)	49.725
Pie component of the SASA (PISA)	19.356
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	445.011
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.7
Free energy of solvation of dipole (dip^2/V)	0.0068842
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0055537
Globularity descriptor (glob)	0.920907
Predicted polarizability in cubic angstroms (QPpolrz)	9.914
Predicted hexadecane/gas partition coefficient (QPlogPC16)	2.964
Predicted octanol/gas partition coefficient (QPlogPoct)	4.543
Predicted water/gas partition coefficient (QPlogPw)	3.403
Predicted octanol/water partition coefficient (QPlogPo/w)	1.295
Predicted aqueous solubility (QPlogS)	-0.341
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.392
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.904
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3344.69
Predicted brain/blood partition coefficient (QPlogBB)	-0.008
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1824.38
Predicted skin permeability, log Kp (QPlogKp)	-2.08
PM3 calculated ionization potential (IP(ev))	9.659
PM3 calculated electron affinity (EA(eV))	-1.109
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.616
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)	21.794
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
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names