Compound ID	CDAMM01966
Common name	Methyl (Z)-2-decene-4,6,8-triynoate
IUPAC name	methyl dec-2-en-4,6,8-triynoate
Molecular formula	C₁₁H₈O₂

Experimental data

Retention time	14.73
Adduct	[M+H]+
Actual mz	173.059
Theoretical mz	173.059
Error	2.17
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2974

Identifiers and class information

Inchi key	LBAVIXQTLKRIGP-MDZDMXLPSA-N
Smiles	O=C(OC)C=CC#CC#CC#CC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0033765
KNApSAcK ID	C00000158
FooDB ID	FDB004160
DrugBank ID
ChEBI ID	CHEBI:4366
Pubchem Compound ID	75958
PlantCyc ID
UNPD ID	UNPD161861
Coconut ID	CNP0292437
LipidMAPS ID	LMFA07010935
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	172.183
Computed dipole moment(dipole)	4.033
Total solvent accessible surface area (SASA)	486.82
Hydrophobic component of SASA (FOSA)	248.788
Hydrophilic component of SASA (FISA)	66.636
Pie component of the SASA (PISA)	171.395
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	728.359
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0223344
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.804193
Predicted polarizability in cubic angstroms (QPpolrz)	22.705
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.177
Predicted octanol/gas partition coefficient (QPlogPoct)	7.986
Predicted water/gas partition coefficient (QPlogPw)	3.818
Predicted octanol/water partition coefficient (QPlogPo/w)	2.812
Predicted aqueous solubility (QPlogS)	-3.907
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.802
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.518
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2312
Predicted brain/blood partition coefficient (QPlogBB)	-0.304
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1223.99
Predicted skin permeability, log Kp (QPlogKp)	-1.856
PM3 calculated ionization potential (IP(ev))	9.383
PM3 calculated electron affinity (EA(eV))	1.02
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.07
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)	37.879
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