Compound ID	CDAMM00056
Common name	(-)-Salsoline
IUPAC name	(1S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
Molecular formula	C₁₁H₁₅NO₂

Experimental data

Retention time	7.48
Adduct	[M+H]+
Actual mz	194.118
Theoretical mz	194.118
Error	3.86
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6303

Identifiers and class information

Inchi key	YTPRLBGPGZHUPD-ZETCQYMHSA-N
Smiles	CC1C2=CC(=C(C=C2CCN1)O)OC
Superclass	Organoheterocyclic compounds
Class	Tetrahydroisoquinolines

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0012469
KNApSAcK ID	C00001914
FooDB ID	FDB029079
DrugBank ID
ChEBI ID	CHEBI:112
Pubchem Compound ID	442356
PlantCyc ID
UNPD ID	UNPD135507
Coconut ID	CNP0237841
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	193.245
Computed dipole moment(dipole)	2.778
Total solvent accessible surface area (SASA)	423.687
Hydrophobic component of SASA (FOSA)	287.989
Hydrophilic component of SASA (FISA)	74.243
Pie component of the SASA (PISA)	61.454
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	697.511
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0110664
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0100136
Globularity descriptor (glob)	0.897747
Predicted polarizability in cubic angstroms (QPpolrz)	21.063
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.183
Predicted octanol/gas partition coefficient (QPlogPoct)	10.844
Predicted water/gas partition coefficient (QPlogPw)	7.105
Predicted octanol/water partition coefficient (QPlogPo/w)	1.26
Predicted aqueous solubility (QPlogS)	-1.328
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.269
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.206
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	488.371
Predicted brain/blood partition coefficient (QPlogBB)	0.227
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	252.235
Predicted skin permeability, log Kp (QPlogKp)	-4.542
PM3 calculated ionization potential (IP(ev))	8.605
PM3 calculated electron affinity (EA(eV))	-0.261
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.18
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	82.448
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)	44.471
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names