Compound ID	CDAMM02429
Common name	13-Tetradecene-1,3-diyne-6,7-diol
IUPAC name	tetradec-13-en-1,3-diyne-6,7-diol
Molecular formula	C₁₄H₂₀O₂

Experimental data

Retention time	9.21
Adduct	[M+H]+
Actual mz	221.154
Theoretical mz	221.153
Error	2.82
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0652

Identifiers and class information

Inchi key	WOVGAQBKTGZPTO-UHFFFAOYNA-N
Smiles	C#CC#CCC(O)C(O)CCCCCC=C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0039539
KNApSAcK ID
FooDB ID	FDB019155
DrugBank ID
ChEBI ID
Pubchem Compound ID	53440552
PlantCyc ID
UNPD ID	UNPD55119
Coconut ID	CNP0299291
LipidMAPS ID	LMFA05000589
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)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	220.311
Computed dipole moment(dipole)	4.954
Total solvent accessible surface area (SASA)	569.801
Hydrophobic component of SASA (FOSA)	341.538
Hydrophilic component of SASA (FISA)	71.683
Pie component of the SASA (PISA)	156.58
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	924.034
Number of hydrogen bond donors (donorHB)	2.5
Number of hydrogen bond acceptors (accptHB)	3.4
Free energy of solvation of dipole (dip^2/V)	0.0265625
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0094346
Globularity descriptor (glob)	0.805194
Predicted polarizability in cubic angstroms (QPpolrz)	25.258
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.804
Predicted octanol/gas partition coefficient (QPlogPoct)	13.072
Predicted water/gas partition coefficient (QPlogPw)	7.227
Predicted octanol/water partition coefficient (QPlogPo/w)	3.024
Predicted aqueous solubility (QPlogS)	-3.383
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.258
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.431
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2070.74
Predicted brain/blood partition coefficient (QPlogBB)	-0.837
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1086.54
Predicted skin permeability, log Kp (QPlogKp)	-1.233
PM3 calculated ionization potential (IP(ev))	9.737
PM3 calculated electron affinity (EA(eV))	-0.661
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.129
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)	41.238
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names