Compound ID	CDAMM01381
Common name	1-Penten-3-one
IUPAC name	pent-1-en-3-one
Molecular formula	C₅H₈O

Experimental data

Retention time	19.01
Adduct	[2M+Na]+
Actual mz	191.107
Theoretical mz	191.104
Error	14.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5601

Identifiers and class information

Inchi key	JLIDVCMBCGBIEY-UHFFFAOYSA-N
Smiles	O=C(C=C)CC
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0031607
KNApSAcK ID	C00035785
FooDB ID	FDB008243
DrugBank ID
ChEBI ID	CHEBI:89945
Pubchem Compound ID	15394
PlantCyc ID	CPD-13218
UNPD ID	UNPD28608
Coconut ID	CNP0362181
LipidMAPS ID	LMFA12000069
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)	2
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	84.118
Computed dipole moment(dipole)	3.56
Total solvent accessible surface area (SASA)	293.527
Hydrophobic component of SASA (FOSA)	200.769
Hydrophilic component of SASA (FISA)	46.577
Pie component of the SASA (PISA)	46.181
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	426.471
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0297184
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.933492
Predicted polarizability in cubic angstroms (QPpolrz)	10.07
Predicted hexadecane/gas partition coefficient (QPlogPC16)	2.837
Predicted octanol/gas partition coefficient (QPlogPoct)	3.703
Predicted water/gas partition coefficient (QPlogPw)	2.585
Predicted octanol/water partition coefficient (QPlogPo/w)	0.588
Predicted aqueous solubility (QPlogS)	-0.697
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.068
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.828
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3582.72
Predicted brain/blood partition coefficient (QPlogBB)	0.087
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1965.12
Predicted skin permeability, log Kp (QPlogKp)	-2.023
PM3 calculated ionization potential (IP(ev))	10.644
PM3 calculated electron affinity (EA(eV))	0.206
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.764
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.004
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)	27.539
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names