Compound ID	CDAMM01295
Common name	7-Nonene-3,5-diyn-1-ol
IUPAC name	non-7-en-3,5-diyn-1-ol
Molecular formula	C₉H₁₀O

Experimental data

Retention time	19.68
Adduct	[M+H]+
Actual mz	135.079
Theoretical mz	135.08
Error	5.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9924

Identifiers and class information

Inchi key	BPNAUFVEGQLPFM-NSCUHMNNSA-N
Smiles	OCCC#CC#CC=CC
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0034563
KNApSAcK ID
FooDB ID	FDB013076
DrugBank ID
ChEBI ID
Pubchem Compound ID	154584347
PlantCyc ID
UNPD ID
Coconut ID	CNP0107322
LipidMAPS ID
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	134.177
Computed dipole moment(dipole)	2.364
Total solvent accessible surface area (SASA)	421.559
Hydrophobic component of SASA (FOSA)	252.84
Hydrophilic component of SASA (FISA)	56.588
Pie component of the SASA (PISA)	112.131
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	624.438
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.7
Free energy of solvation of dipole (dip^2/V)	0.0089484
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0040326
Globularity descriptor (glob)	0.838107
Predicted polarizability in cubic angstroms (QPpolrz)	17.338
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.938
Predicted octanol/gas partition coefficient (QPlogPoct)	7.136
Predicted water/gas partition coefficient (QPlogPw)	4.138
Predicted octanol/water partition coefficient (QPlogPo/w)	2.177
Predicted aqueous solubility (QPlogS)	-2.438
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.239
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.686
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2879.21
Predicted brain/blood partition coefficient (QPlogBB)	-0.215
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1551.57
Predicted skin permeability, log Kp (QPlogKp)	-1.783
PM3 calculated ionization potential (IP(ev))	9.134
PM3 calculated electron affinity (EA(eV))	0.134
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.204
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)	23.13
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names