Compound ID	CDAMM00202
Common name	2-{4-[(3-cyanobenzenesulfonamido)methyl]-2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl}-N-[(pyridin-3-yl)methyl]acetamide
IUPAC name	2-[4-[[(3-cyanophenyl)sulfonylamino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)acetamide
Molecular formula	C₂₆H₃₂N₄O₃S

Experimental data

Retention time	29.12
Adduct	[M+Na]+
Actual mz	503.209
Theoretical mz	503.209
Error	0.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.9402

Identifiers and class information

Inchi key	FGLNEPCTWIUYTG-UHFFFAOYSA-N
Smiles	CC1=CC(C(CC1CC(=O)NCC2=CN=CC=C2)C(C)C)CNS(=O)(=O)C3=CC=CC(=C3)C#N
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

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	85500550
PlantCyc ID
UNPD ID
Coconut ID	CNP0034604
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)	1
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	480.624
Computed dipole moment(dipole)	7.386
Total solvent accessible surface area (SASA)	750.786
Hydrophobic component of SASA (FOSA)	274.086
Hydrophilic component of SASA (FISA)	206.033
Pie component of the SASA (PISA)	270.667
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1457.39
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	10
Free energy of solvation of dipole (dip^2/V)	0.0374319
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0188364
Globularity descriptor (glob)	0.828004
Predicted polarizability in cubic angstroms (QPpolrz)	48.335
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.497
Predicted octanol/gas partition coefficient (QPlogPoct)	25.274
Predicted water/gas partition coefficient (QPlogPw)	16.909
Predicted octanol/water partition coefficient (QPlogPo/w)	2.434
Predicted aqueous solubility (QPlogS)	-4.959
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.13
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.231
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	74.723
Predicted brain/blood partition coefficient (QPlogBB)	-2.043
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	45.6
Predicted skin permeability, log Kp (QPlogKp)	-3.403
PM3 calculated ionization potential (IP(ev))	9.927
PM3 calculated electron affinity (EA(eV))	1.275
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.125
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	74.73
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	21.185
Van der Waals surface area (PSA)	123.352
Number of nitrogen and oxygen atoms (#NandO)	7
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
P43490	NAMPT	Nicotinamide phosphoribosyltransferase	T54582	SEA
P24557	TBXAS1	Thromboxane-A synthase	T78356	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T54582	DI0231	Leukaemia	[ICD-11: 2A60-2B33]	P43490	NAMPT
T54582	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P43490	NAMPT
T54582	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P43490	NAMPT
T78356	DI0030	Angina pectoris	[ICD-11: BA40]	P24557	TBXAS1