Compound ID	CDAMM02313
Common name	Isothalictrine
IUPAC name	4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3,4-trimethoxyphenoxy]-6-[(2,3-dimethoxyphenyl)methyl]-[1,3]dioxolo[4,5-f]isoquinoline
Molecular formula	C₄₁H₄₄N₂O₁₀

Experimental data

Retention time	8.99
Adduct	[M+Na]+
Actual mz	747.289
Theoretical mz	747.289
Error	0.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2435

Identifiers and class information

Inchi key	ZMOQZKRVYQLURK-UHFFFAOYNA-N
Smiles	N=1C=CC=2C=3OCOC3C(OC=4C=C(C(OC)=C(OC)C4OC)CC5C6=CC(OC)=C(OC)C=C6CCN5C)=CC2C1CC=7C=CC=C(OC)C7OC
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00039458
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163106911
PlantCyc ID
UNPD ID
Coconut ID	CNP0426840
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
Number of non-conjugated amine groups (#amine)	1
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)	13
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	724.806
Computed dipole moment(dipole)	4.449
Total solvent accessible surface area (SASA)	968.287
Hydrophobic component of SASA (FOSA)	696.376
Hydrophilic component of SASA (FISA)	11.649
Pie component of the SASA (PISA)	260.263
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2023.38
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	10.25
Free energy of solvation of dipole (dip^2/V)	0.0097846
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.798998
Predicted polarizability in cubic angstroms (QPpolrz)	68.96
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.542
Predicted octanol/gas partition coefficient (QPlogPoct)	28.403
Predicted water/gas partition coefficient (QPlogPw)	11.127
Predicted octanol/water partition coefficient (QPlogPo/w)	7.201
Predicted aqueous solubility (QPlogS)	-5.863
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.502
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.752
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1915.71
Predicted brain/blood partition coefficient (QPlogBB)	0.057
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1105.08
Predicted skin permeability, log Kp (QPlogKp)	-1.632
PM3 calculated ionization potential (IP(ev))	8.485
PM3 calculated electron affinity (EA(eV))	0.869
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	1.198
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.982
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)	93.19
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P21728	DRD1	Dopamine D1 receptor	T22118	SEA
P21918	DRD5	Dopamine D5 receptor	T46828	SEA
P08581	MET	Hepatocyte growth factor receptor	T40474	SEA
P49286	MTNR1B	Melatonin receptor 1B	T48268	SEA
Q92952	KCNN1	Small conductance calcium-activated potassium channel protein 1	T11911	SEA
Q9UGI6	KCNN3	Small conductance calcium-activated potassium channel protein 3	T04388	SEA
Q9H2S1	KCNN2	Small conductance calcium-activated potassium channel protein 2	T86271	SEA
P54750	PDE1A	Phosphodiesterase 1A	T81637	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T22118	DI0003	Abortion	[ICD-11: JA00]	P21728	DRD1
T22118	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P21728	DRD1
T22118	DI0190	Hypertension	[ICD-11: BA00-BA04]	P21728	DRD1
T22118	DI0331	Parkinsonism	[ICD-11: 8A00]	P21728	DRD1
T46828	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P21918	DRD5
T40474	DI0238	Lung cancer	[ICD-11: 2C25]	P08581	MET
T40474	DI0303	Non-small-cell lung cancer	[ICD-11: 2C25]	P08581	MET
T40474	DI0407	Thyroid cancer	[ICD-11: 2D10]	P08581	MET
T48268	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P49286	MTNR1B
T11911	DI0285	Myelopathy	[ICD-11: 8B42]	Q92952	KCNN1
T04388	DI0285	Myelopathy	[ICD-11: 8B42]	Q9UGI6	KCNN3
T86271	DI0285	Myelopathy	[ICD-11: 8B42]	Q9H2S1	KCNN2