Compound ID	CDAMM00187
Common name	2-{1-cyclopentanecarbonyl-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl}acetic acid
IUPAC name	2-[1-(cyclopentanecarbonyl)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]piperidin-4-yl]acetic acid
Molecular formula	C₂₅H₃₄N₂O₅

Experimental data

Retention time	37.23
Adduct	[M+NH4]+
Actual mz	460.281
Theoretical mz	460.281
Error	0.67
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3945

Identifiers and class information

Inchi key	PJNDMLSKABACTH-UHFFFAOYSA-N
Smiles	COC1=C(C=C2C(=C1)CCN=C2CC3CN(CCC3CC(=O)O)C(=O)C4CCCC4)OC
Superclass	Organoheterocyclic compounds
Class	Dihydroisoquinolines

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	75614611
PlantCyc ID
UNPD ID
Coconut ID	CNP0339619
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)	1
Number of non-conjugated amide groups (#amide)	1
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	442.554
Computed dipole moment(dipole)	5.311
Total solvent accessible surface area (SASA)	766.462
Hydrophobic component of SASA (FOSA)	589.805
Hydrophilic component of SASA (FISA)	122.833
Pie component of the SASA (PISA)	53.825
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1416.71
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	7.5
Free energy of solvation of dipole (dip^2/V)	0.019907
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0138384
Globularity descriptor (glob)	0.795907
Predicted polarizability in cubic angstroms (QPpolrz)	46.562
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.136
Predicted octanol/gas partition coefficient (QPlogPoct)	22.234
Predicted water/gas partition coefficient (QPlogPw)	12.936
Predicted octanol/water partition coefficient (QPlogPo/w)	4.002
Predicted aqueous solubility (QPlogS)	-5.63
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.009
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.909
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	121.423
Predicted brain/blood partition coefficient (QPlogBB)	-1.151
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	93.662
Predicted skin permeability, log Kp (QPlogKp)	-2.922
PM3 calculated ionization potential (IP(ev))	8.392
PM3 calculated electron affinity (EA(eV))	0.291
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.175
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.685
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	18.892
Van der Waals surface area (PSA)	101.923
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
P22303	ACHE	Acetylcholinesterase	T30082	SEA
Q03181	PPARD	Peroxisome proliferator-activated receptor delta	T36557	SEA
Q07343	PDE4B	Phosphodiesterase 4B (by homology)	T10265	SEA
O75884	RBBP9	Putative hydrolase RBBP9	T12084	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T30082	DI0025	Alzheimer disease	[ICD-11: 8A20]	P22303	ACHE
T30082	DI0166	Glaucoma	[ICD-11: 9C61]	P22303	ACHE
T30082	DI0282	Myasthenia gravis	[ICD-11: 8C6Y]	P22303	ACHE
T30082	DI0313	Oesophageal/gastroduodenal disorder	[ICD-11: DD90]	P22303	ACHE
T30082	DI0332	Pediculosis	[ICD-11: 1G00]	P22303	ACHE
T30082	DI0421	Unspecific substance harmful effect	[ICD-11: NE6Z]	P22303	ACHE
T36557	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	Q03181	PPARD
T36557	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q03181	PPARD
T10265	DI0037	Asthma	[ICD-11: CA23]	Q07343	PDE4B
T10265	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q07343	PDE4B
T10265	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	Q07343	PDE4B