Compound ID	CDAMM00175
Common name	1-{4-[1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]cyclopent-2-en-1-yl}-3-(2-methylpropyl)thiourea
IUPAC name	1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
Molecular formula	C₂₂H₃₀N₄OS

Experimental data

Retention time	35.12
Adduct	[M+NH4]+
Actual mz	416.249
Theoretical mz	416.248
Error	1.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.6452

Identifiers and class information

Inchi key	BXNGMGCFSJHSHG-UHFFFAOYSA-N
Smiles	CC1=C(C(=NN1C2=CC=C(C=C2)OC)C)C3CC(C=C3)NC(=S)NCC(C)C
Superclass	Organoheterocyclic compounds
Class	Azoles

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	74451201
PlantCyc ID
UNPD ID
Coconut ID	CNP0371128
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)	4
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	398.565
Computed dipole moment(dipole)	7.396
Total solvent accessible surface area (SASA)	764.559
Hydrophobic component of SASA (FOSA)	465.509
Hydrophilic component of SASA (FISA)	42.94
Pie component of the SASA (PISA)	207.188
Weakly polar component of the SASA (WPSA)	48.922
Total solvent accesible volume (volume)	1355.72
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0403491
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0078613
Globularity descriptor (glob)	0.774821
Predicted polarizability in cubic angstroms (QPpolrz)	47.512
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.527
Predicted octanol/gas partition coefficient (QPlogPoct)	21.166
Predicted water/gas partition coefficient (QPlogPw)	9.511
Predicted octanol/water partition coefficient (QPlogPo/w)	5.951
Predicted aqueous solubility (QPlogS)	-8.025
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.288
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.164
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3878.82
Predicted brain/blood partition coefficient (QPlogBB)	-0.034
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3968.8
Predicted skin permeability, log Kp (QPlogKp)	-1.197
PM3 calculated ionization potential (IP(ev))	8.292
PM3 calculated electron affinity (EA(eV))	0.333
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.218
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)	54.38
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names