Compound ID	CDAMM00146
Common name	2-({3-[(ethylcarbamothioyl)amino]-1,4,5-trihydroxycyclohexyl}formamido)propanamide
IUPAC name	N-(1-amino-1-oxopropan-2-yl)-3-(ethylcarbamothioylamino)-1,4,5-trihydroxycyclohexane-1-carboxamide
Molecular formula	C₁₃H₂₄N₄O₅S

Experimental data

Retention time	11.88
Adduct	[M+H]+
Actual mz	349.154
Theoretical mz	349.154
Error	1.17
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.0029

Identifiers and class information

Inchi key	YYOVMRVMKDRZNM-UHFFFAOYSA-N
Smiles	CCNC(=S)NC1CC(CC(C1O)O)(C(=O)NC(C)C(=O)N)O
Superclass	Organic acids and derivatives
Class	Peptidomimetics

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	3501268
PlantCyc ID
UNPD ID
Coconut ID	CNP0213169
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)	2
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	348.416
Computed dipole moment(dipole)	5.58
Total solvent accessible surface area (SASA)	543.586
Hydrophobic component of SASA (FOSA)	277.811
Hydrophilic component of SASA (FISA)	219.92
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	45.855
Total solvent accesible volume (volume)	1016.03
Number of hydrogen bond donors (donorHB)	7.25
Number of hydrogen bond acceptors (accptHB)	10.9
Free energy of solvation of dipole (dip^2/V)	0.0306492
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0539917
Globularity descriptor (glob)	0.899152
Predicted polarizability in cubic angstroms (QPpolrz)	29.371
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.367
Predicted octanol/gas partition coefficient (QPlogPoct)	26.662
Predicted water/gas partition coefficient (QPlogPw)	25.914
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.762
Predicted aqueous solubility (QPlogS)	-0.501
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.679
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.415
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	31.864
Predicted brain/blood partition coefficient (QPlogBB)	-1.62
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	58.589
Predicted skin permeability, log Kp (QPlogKp)	-4.805
PM3 calculated ionization potential (IP(ev))	8.488
PM3 calculated electron affinity (EA(eV))	0.224
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.329
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	30.575
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	51.143
Van der Waals surface area (PSA)	173.482
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names