Compound ID	CDAMM00053
Common name	Hydrohydrastinin
IUPAC name	6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
Molecular formula	C₁₁H₁₃NO₂

Experimental data

Retention time	15.31
Adduct	[M+H]+
Actual mz	192.101
Theoretical mz	192.102
Error	3.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.9066

Identifiers and class information

Inchi key	XNZFFRJWTVYMBF-UHFFFAOYSA-N
Smiles	CN1CCC2=CC3=C(C=C2C1)OCO3
Superclass	Organoheterocyclic compounds
Class	Tetrahydroisoquinolines

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	22301
PlantCyc ID
UNPD ID	UNPD155561
Coconut ID	CNP0203305
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	191.229
Computed dipole moment(dipole)	1.982
Total solvent accessible surface area (SASA)	378.811
Hydrophobic component of SASA (FOSA)	273.509
Hydrophilic component of SASA (FISA)	7.112
Pie component of the SASA (PISA)	98.19
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	637.306
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.006166
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.945456
Predicted polarizability in cubic angstroms (QPpolrz)	20.289
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.333
Predicted octanol/gas partition coefficient (QPlogPoct)	7.754
Predicted water/gas partition coefficient (QPlogPw)	4.794
Predicted octanol/water partition coefficient (QPlogPo/w)	1.287
Predicted aqueous solubility (QPlogS)	-0.344
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.982
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.609
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2115.23
Predicted brain/blood partition coefficient (QPlogBB)	0.909
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1229.99
Predicted skin permeability, log Kp (QPlogKp)	-3.367
PM3 calculated ionization potential (IP(ev))	8.776
PM3 calculated electron affinity (EA(eV))	-0.178
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.468
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	93.997
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)	25.067
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
P21917	DRD4	Dopamine D4 receptor	T24983	SEA
P21728	DRD1	Dopamine D1 receptor	T22118	SEA
P21918	DRD5	Dopamine D5 receptor	T46828	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T24983	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	P21917	DRD4
T24983	DI0370	Schizophrenia	[ICD-11: 6A20]	P21917	DRD4
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