Compound ID	CDAMM00079
Common name	1,3-dicyclohexylurea
IUPAC name	1,3-dicyclohexylurea
Molecular formula	C₁₃H₂₄N₂O

Experimental data

Retention time	58.54
Adduct	[M+H]+
Actual mz	225.196
Theoretical mz	225.196
Error	1.46
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4446

Identifiers and class information

Inchi key	ADFXKUOMJKEIND-UHFFFAOYSA-N
Smiles	C1CCC(CC1)NC(=O)NC2CCCCC2
Superclass	Organic acids and derivatives
Class	Organic carbonic acids and derivatives

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	CHEBI:93429
Pubchem Compound ID	4277
PlantCyc ID
UNPD ID	UNPD39445
Coconut ID	CNP0081659
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)	1
Number of rotatable bonds (#rotor)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	224.345
Computed dipole moment(dipole)	6.055
Total solvent accessible surface area (SASA)	547.089
Hydrophobic component of SASA (FOSA)	482.686
Hydrophilic component of SASA (FISA)	64.402
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	893.426
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	2
Free energy of solvation of dipole (dip^2/V)	0.0410424
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.00517
Globularity descriptor (glob)	0.819999
Predicted polarizability in cubic angstroms (QPpolrz)	28.317
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.255
Predicted octanol/gas partition coefficient (QPlogPoct)	12.917
Predicted water/gas partition coefficient (QPlogPw)	8.165
Predicted octanol/water partition coefficient (QPlogPo/w)	2.708
Predicted aqueous solubility (QPlogS)	-3.905
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.108
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.07
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1396.3
Predicted brain/blood partition coefficient (QPlogBB)	-0.196
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1290.26
Predicted skin permeability, log Kp (QPlogKp)	-2.514
PM3 calculated ionization potential (IP(ev))	9.381
PM3 calculated electron affinity (EA(eV))	-1.028
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	0.125
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)	30.175
Van der Waals surface area (PSA)	49.694
Number of nitrogen and oxygen atoms (#NandO)	3
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
P07327	ADH1A	Alcohol dehydrogenase alpha chain	T65570	SEA
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SEA
P34913	EPHX2	Epoxide hydratase	T35734	SEA
P56524	HDAC4	Histone deacetylase 4	T63816	SEA
P08842	STS	Steryl-sulfatase	T33489	SEA
Q9BPW0	PPP5C	Serine/threonine-protein phosphatase	T04123	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P22888	LHCGR	Luteinizing hormone/Choriogonadotropin receptor	T79473	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
Q9HB89	NMUR1	Neuromedin-U receptor 1	T83382	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T65570	DI0139	Exposure to noxious substances harmful effect	[ICD-11: NE61]	P07327	ADH1A
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
T63816	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P56524	HDAC4
T33489	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P08842	STS
T79473	DI0144	Female infertility	[ICD-11: GA31]	P22888	LHCGR
T79473	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P22888	LHCGR
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1