Compound ID	CDAMM02112
Common name	1,3-Octadiene
IUPAC name	octa-1,3-diene
Molecular formula	C₈H₁₄

Experimental data

Retention time	14.87
Adduct	[M+NH4]+
Actual mz	128.143
Theoretical mz	128.144
Error	10.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2612

Identifiers and class information

Inchi key	QTYUSOHYEPOHLV-FNORWQNLSA-N
Smiles	C=CC=CCCCC
Superclass	Hydrocarbons
Class	Unsaturated hydrocarbons

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0040966
KNApSAcK ID
FooDB ID	FDB020820
DrugBank ID
ChEBI ID	CHEBI:89638
Pubchem Compound ID	66084
PlantCyc ID
UNPD ID
Coconut ID	CNP0084214
LipidMAPS ID
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	110.199
Computed dipole moment(dipole)	0.394
Total solvent accessible surface area (SASA)	386.195
Hydrophobic component of SASA (FOSA)	312.822
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	73.373
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	589.379
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0.0002639
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.880281
Predicted polarizability in cubic angstroms (QPpolrz)	15.565
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.987
Predicted octanol/gas partition coefficient (QPlogPoct)	3.781
Predicted water/gas partition coefficient (QPlogPw)	-0.912
Predicted octanol/water partition coefficient (QPlogPo/w)	4.333
Predicted aqueous solubility (QPlogS)	-4.22
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.951
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.819
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.818
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.877
PM3 calculated ionization potential (IP(ev))	9.196
PM3 calculated electron affinity (EA(eV))	-0.169
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.159
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)	0
Number of nitrogen and oxygen atoms (#NandO)	0
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