Compound ID	CDAMM00147
Common name	1-[1-(1-adamantyl)butyl]-3-(2-oxolanylmethyl)thiourea
IUPAC name	1-[1-(1-adamantyl)butyl]-3-(oxolan-2-ylmethyl)thiourea
Molecular formula	C₂₀H₃₄N₂OS

Experimental data

Retention time	58.94
Adduct	[M+H]+
Actual mz	351.246
Theoretical mz	351.246
Error	1.59
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5569

Identifiers and class information

Inchi key	HXGHHMVEEJLYLB-UHFFFAOYNA-N
Smiles	CCCC(C12CC3CC(C1)CC(C3)C2)NC(=S)NCC4CCCO4
Superclass	Organoheterocyclic compounds
Class	Tetrahydrofurans

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:112943
Pubchem Compound ID	2957716
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	350.561
Computed dipole moment(dipole)	9.264
Total solvent accessible surface area (SASA)	681.132
Hydrophobic component of SASA (FOSA)	619.554
Hydrophilic component of SASA (FISA)	14.318
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	47.261
Total solvent accesible volume (volume)	1205.95
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.2
Free energy of solvation of dipole (dip^2/V)	0.0711664
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0087203
Globularity descriptor (glob)	0.804429
Predicted polarizability in cubic angstroms (QPpolrz)	38.256
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.328
Predicted octanol/gas partition coefficient (QPlogPoct)	17.858
Predicted water/gas partition coefficient (QPlogPw)	7.215
Predicted octanol/water partition coefficient (QPlogPo/w)	4.986
Predicted aqueous solubility (QPlogS)	-6.223
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.565
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.697
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	7246.44
Predicted brain/blood partition coefficient (QPlogBB)	0.17
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	7637.28
Predicted skin permeability, log Kp (QPlogKp)	-1.207
PM3 calculated ionization potential (IP(ev))	8.329
PM3 calculated electron affinity (EA(eV))	0.098
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	0.749
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)	35.655
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P55011	SLC12A2	Na-K-Cl cotransporter	T85581	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T85581	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P55011	SLC12A2