Compound ID	CDAMM02283
Common name	7-Ethyl-5,6-dihydro-1,4-dimethylazulene
IUPAC name	7-ethyl-1,4-dimethyl-4,5-dihydroazulene
Molecular formula	C₁₄H₁₈

Experimental data

Retention time	0.54
Adduct	[M+K]+
Actual mz	225.104
Theoretical mz	225.104
Error	0.7
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2207

Identifiers and class information

Inchi key	WSGOYZPQRKZDIY-UHFFFAOYNA-N
Smiles	C=1C=C2C(=CC(=CCC2C)CC)C1C
Superclass	Hydrocarbons
Class	Unsaturated hydrocarbons

Plant source

Asparagus racemosus Willd.

Clitoria ternatea L.

External sources

HMDB ID	HMDB0035759
KNApSAcK ID
FooDB ID	FDB014495
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751862
PlantCyc ID
UNPD ID	UNPD127199
Coconut ID	CNP0414479
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	186.296
Computed dipole moment(dipole)	1.455
Total solvent accessible surface area (SASA)	456.129
Hydrophobic component of SASA (FOSA)	357.602
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	98.527
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	762.458
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0
Free energy of solvation of dipole (dip^2/V)	0.0027748
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.884887
Predicted polarizability in cubic angstroms (QPpolrz)	24.658
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.033
Predicted octanol/gas partition coefficient (QPlogPoct)	7.166
Predicted water/gas partition coefficient (QPlogPw)	0.559
Predicted octanol/water partition coefficient (QPlogPo/w)	5.191
Predicted aqueous solubility (QPlogS)	-5.752
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.752
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.865
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.908
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-1.076
PM3 calculated ionization potential (IP(ev))	8.813
PM3 calculated electron affinity (EA(eV))	0.907
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.789
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)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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