Compound ID	CDAMM00200
Common name	LSM-42140
IUPAC name	(3R)-3-(2-hydroxyethyl)-2-N-propan-2-yl-4-(3-prop-1-enylphenyl)-6-N-(1,3-thiazol-2-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2,6-dicarboxamide
Molecular formula	C₂₆H₂₉N₅O₃S

Experimental data

Retention time	42.09
Adduct	[M+H]+
Actual mz	492.206
Theoretical mz	492.206
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	5.9974

Identifiers and class information

Inchi key	OXPQEJWZASRCPK-RNZRUAGMNA-N
Smiles	CC=CC1=CC(=CC=C1)C2=C3C(N(CC3=CC(=N2)C(=O)NC4=NC=CS4)C(=O)NC(C)C)CCO
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives

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:130591
Pubchem Compound ID	139032702
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)	1
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	491.607
Computed dipole moment(dipole)	11.054
Total solvent accessible surface area (SASA)	856.48
Hydrophobic component of SASA (FOSA)	355.121
Hydrophilic component of SASA (FISA)	161.143
Pie component of the SASA (PISA)	288.756
Weakly polar component of the SASA (WPSA)	51.46
Total solvent accesible volume (volume)	1552.08
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	8.7
Free energy of solvation of dipole (dip^2/V)	0.0787229
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0175939
Globularity descriptor (glob)	0.756931
Predicted polarizability in cubic angstroms (QPpolrz)	53.581
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.156
Predicted octanol/gas partition coefficient (QPlogPoct)	28.238
Predicted water/gas partition coefficient (QPlogPw)	17.938
Predicted octanol/water partition coefficient (QPlogPo/w)	3.858
Predicted aqueous solubility (QPlogS)	-6.527
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.04
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.468
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	184.296
Predicted brain/blood partition coefficient (QPlogBB)	-1.667
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	251.761
Predicted skin permeability, log Kp (QPlogKp)	-2.704
PM3 calculated ionization potential (IP(ev))	8.964
PM3 calculated electron affinity (EA(eV))	1.107
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.344
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.085
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	25.411
Van der Waals surface area (PSA)	116.129
Number of nitrogen and oxygen atoms (#NandO)	8
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
P49137	MAPKAPK2	MAP kinase-activated protein kinase 2	T21307	SEA
P35557	GCK	Hexokinase type IV	T87166	SEA
Q16637	SMN2	Survival motor neuron protein	T71907	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T21307	DI0011	Acute laryngitis/tracheitis	[ICD-11: CA05]	P49137	MAPKAPK2
T21307	DI0181	Hidradenitis suppurativa	[ICD-11: ED92]	P49137	MAPKAPK2
T21307	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P49137	MAPKAPK2
T21307	DI0334	Peritoneal cancer	[ICD-11: 2C51]	P49137	MAPKAPK2
T21307	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P49137	MAPKAPK2
T21307	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P49137	MAPKAPK2
T21307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P49137	MAPKAPK2
T87166	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P35557	GCK
T87166	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P35557	GCK
T87166	DI0308	Obesity	[ICD-11: 5B80-5B81]	P35557	GCK
T87166	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P35557	GCK
T71907	DI0279	Muscular atrophy	[ICD-11: 8B61]	Q16637	SMN2