Compound ID	CDAMM00240
Common name	N-{3-[(1-carbamoylethyl)carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl}-3,3-dimethylbutanamide
IUPAC name	N-(1-amino-1-oxopropan-2-yl)-3-(3,3-dimethylbutanoylamino)-4,5-dihydroxycyclohexene-1-carboxamide
Molecular formula	C₁₆H₂₇N₃O₅

Experimental data

Retention time	45.29
Adduct	[M+H]+
Actual mz	342.202
Theoretical mz	342.202
Error	0.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.7676

Identifiers and class information

Inchi key	DZSDYPVAASWCFO-UHFFFAOYSA-N
Smiles	CC(C(=O)N)NC(=O)C1=CC(C(C(C1)O)O)NC(=O)CC(C)(C)C
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	3785457
PlantCyc ID
UNPD ID
Coconut ID	CNP0038012
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)	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)	341.406
Computed dipole moment(dipole)	7.987
Total solvent accessible surface area (SASA)	638.793
Hydrophobic component of SASA (FOSA)	391.95
Hydrophilic component of SASA (FISA)	230.833
Pie component of the SASA (PISA)	16.009
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1129.35
Number of hydrogen bond donors (donorHB)	5.25
Number of hydrogen bond acceptors (accptHB)	10.15
Free energy of solvation of dipole (dip^2/V)	0.0564866
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0364071
Globularity descriptor (glob)	0.821026
Predicted polarizability in cubic angstroms (QPpolrz)	34.059
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.63
Predicted octanol/gas partition coefficient (QPlogPoct)	24.969
Predicted water/gas partition coefficient (QPlogPw)	22.06
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.07
Predicted aqueous solubility (QPlogS)	-1.804
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.024
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.756
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	29.003
Predicted brain/blood partition coefficient (QPlogBB)	-2.202
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	25.396
Predicted skin permeability, log Kp (QPlogKp)	-4.949
PM3 calculated ionization potential (IP(ev))	9.534
PM3 calculated electron affinity (EA(eV))	0.071
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.193
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	33.899
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	43.274
Van der Waals surface area (PSA)	159.068
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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