Compound ID	CDAMM00818
Common name	(Z,Z)-Marticaria ester
IUPAC name	methyl deca-2,8-dien-4,6-diynoate
Molecular formula	C₁₁H₁₀O₂

Experimental data

Retention time	11.67
Adduct	[M+H]+
Actual mz	175.077
Theoretical mz	175.075
Error	8.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.2988

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00000159
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	185530
PlantCyc ID
UNPD ID	UNPD123259
Coconut ID	CNP0284409
LipidMAPS ID
NANPDB ID	NANPDB_5260

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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	174.199
Computed dipole moment(dipole)	4.082
Total solvent accessible surface area (SASA)	495.622
Hydrophobic component of SASA (FOSA)	282.149
Hydrophilic component of SASA (FISA)	66.66
Pie component of the SASA (PISA)	146.813
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	751.46
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0221781
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.806525
Predicted polarizability in cubic angstroms (QPpolrz)	22.753
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.274
Predicted octanol/gas partition coefficient (QPlogPoct)	7.934
Predicted water/gas partition coefficient (QPlogPw)	3.452
Predicted octanol/water partition coefficient (QPlogPo/w)	2.934
Predicted aqueous solubility (QPlogS)	-3.911
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.845
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.363
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2310.78
Predicted brain/blood partition coefficient (QPlogBB)	-0.361
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1223.29
Predicted skin permeability, log Kp (QPlogKp)	-1.847
PM3 calculated ionization potential (IP(ev))	9.288
PM3 calculated electron affinity (EA(eV))	0.933
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.095
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)	37.885
Number of nitrogen and oxygen atoms (#NandO)	2
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