Compound ID	CDAMM00197
Common name	6-amino-5-cyano-2-[[(3-cyano-4,6-dimethyl-2-pyridinyl)thio]methyl]-4-phenyl-4H-pyran-3-carboxylic acid ethyl ester
IUPAC name	ethyl 6-amino-5-cyano-2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate
Molecular formula	C₂₄H₂₂N₄O₃S

Experimental data

Retention time	21.01
Adduct	[M+K]+
Actual mz	485.104
Theoretical mz	485.104
Error	1.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.7983

Identifiers and class information

Inchi key	RTKWILSYKYJSQX-UHFFFAOYNA-N
Smiles	CCOC(=O)C1=C(OC(=C(C1C2=CC=CC=C2)C#N)N)CSC3=C(C(=CC(=N3)C)C)C#N
Superclass	Organosulfur compounds
Class	Thioethers

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:108042
Pubchem Compound ID	3716849
PlantCyc ID
UNPD ID
Coconut ID
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	446.523
Computed dipole moment(dipole)	6.787
Total solvent accessible surface area (SASA)	761.812
Hydrophobic component of SASA (FOSA)	311.027
Hydrophilic component of SASA (FISA)	203.889
Pie component of the SASA (PISA)	223.532
Weakly polar component of the SASA (WPSA)	23.364
Total solvent accesible volume (volume)	1389.18
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	7
Free energy of solvation of dipole (dip^2/V)	0.03316
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0129947
Globularity descriptor (glob)	0.790357
Predicted polarizability in cubic angstroms (QPpolrz)	46.439
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.839
Predicted octanol/gas partition coefficient (QPlogPoct)	22.827
Predicted water/gas partition coefficient (QPlogPw)	12.528
Predicted octanol/water partition coefficient (QPlogPo/w)	3.866
Predicted aqueous solubility (QPlogS)	-7.284
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.455
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.99
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	115.457
Predicted brain/blood partition coefficient (QPlogBB)	-2.037
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	64.406
Predicted skin permeability, log Kp (QPlogKp)	-3.722
PM3 calculated ionization potential (IP(ev))	8.791
PM3 calculated electron affinity (EA(eV))	0.966
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.633
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	86.492
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)	120.628
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
P53779	MAPK10	c-Jun N-terminal kinase 3	T85421	SEA
P43003	SLC1A3	Excitatory amino acid transporter 1	T86582	SEA
Q9UIQ6	LNPEP	Cystinyl aminopeptidase	T97537	SEA
Q13936	CACNA1C	Voltage-gated L-type calcium channel alpha-1C subunit	T51115	SEA
Q01668	CACNA1D	Voltage-gated L-type calcium channel alpha-1D subunit	T24793	SEA
P49862	KLK7	Kallikrein-7	T79155	SEA
Q9UBS0	RPS6KB2	Ribosomal protein S6 kinase beta-2	T42760	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T85421	DI0125	Dissociative neurological symptom disorder	[ICD-11: 6B60]	P53779	MAPK10
T51115	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q13936	CACNA1C
T24793	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q01668	CACNA1D
T42760	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q9UBS0	RPS6KB2