Compound ID	CDAMM00165
Common name	1-cyclohexyl-3-{4-[(cyclohexylcarbamothioyl)amino]butyl}thiourea
IUPAC name	1-cyclohexyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
Molecular formula	C₁₈H₃₄N₄S₂

Experimental data

Retention time	28.67
Adduct	[M+NH4]+
Actual mz	388.257
Theoretical mz	388.256
Error	1.51
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1454

Identifiers and class information

Inchi key	FRWMEYLIXUYJHC-UHFFFAOYSA-N
Smiles	C1CCC(CC1)NC(=S)NCCCCNC(=S)NC2CCCCC2
Superclass	Organosulfur compounds
Class	Thioureas

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13687127
PlantCyc ID
UNPD ID
Coconut ID	CNP0033253
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	370.613
Computed dipole moment(dipole)	4.49
Total solvent accessible surface area (SASA)	735.883
Hydrophobic component of SASA (FOSA)	588.661
Hydrophilic component of SASA (FISA)	69.234
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	77.988
Total solvent accesible volume (volume)	1302.64
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5
Free energy of solvation of dipole (dip^2/V)	0.0154751
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0135891
Globularity descriptor (glob)	0.78386
Predicted polarizability in cubic angstroms (QPpolrz)	41.483
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.364
Predicted octanol/gas partition coefficient (QPlogPoct)	21.893
Predicted water/gas partition coefficient (QPlogPw)	11.228
Predicted octanol/water partition coefficient (QPlogPo/w)	4.58
Predicted aqueous solubility (QPlogS)	-6.497
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.404
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.029
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2184.52
Predicted brain/blood partition coefficient (QPlogBB)	-0.418
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3078.74
Predicted skin permeability, log Kp (QPlogKp)	-2.123
PM3 calculated ionization potential (IP(ev))	8.253
PM3 calculated electron affinity (EA(eV))	0.06
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0.615
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	62.859
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P34913	EPHX2	Epoxide hydratase	T35734	SEA
P08842	STS	Steryl-sulfatase	T33489	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
T33489	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P08842	STS