Compound ID	CDAMM00372
Common name	Hydrocotarnine
IUPAC name	4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
Molecular formula	C₁₂H₁₅NO₃

Experimental data

Retention time	10.642
Adduct	[M+H]+
Actual mz	222.114
Theoretical mz	222.112
Error	5.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.21

Identifiers and class information

Inchi key	XXANNZJIZQTCBP-UHFFFAOYSA-N
Smiles	O(C=1C=2OCOC2C=C3C1CN(C)CC3)C
Superclass	Organoheterocyclic compounds
Class	Tetrahydroisoquinolines

Plant source

Moeroris amara (Schumach. & Thonn.) R.W.Bouman

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0033701
KNApSAcK ID
FooDB ID	FDB011815
DrugBank ID
ChEBI ID	CHEBI:92664
Pubchem Compound ID	3646
PlantCyc ID
UNPD ID	UNPD184860
Coconut ID
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	221.255
Computed dipole moment(dipole)	2.869
Total solvent accessible surface area (SASA)	415.399
Hydrophobic component of SASA (FOSA)	344.92
Hydrophilic component of SASA (FISA)	6.868
Pie component of the SASA (PISA)	63.611
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	710.849
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.25
Free energy of solvation of dipole (dip^2/V)	0.0115832
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.927295
Predicted polarizability in cubic angstroms (QPpolrz)	22.26
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.652
Predicted octanol/gas partition coefficient (QPlogPoct)	8.81
Predicted water/gas partition coefficient (QPlogPw)	5.164
Predicted octanol/water partition coefficient (QPlogPo/w)	1.363
Predicted aqueous solubility (QPlogS)	-0.481
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.272
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.738
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2126.53
Predicted brain/blood partition coefficient (QPlogBB)	0.848
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1237.1
Predicted skin permeability, log Kp (QPlogKp)	-3.389
PM3 calculated ionization potential (IP(ev))	8.85
PM3 calculated electron affinity (EA(eV))	-0.015
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.498
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.485
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)	32.934
Number of nitrogen and oxygen atoms (#NandO)	4
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
P13726	F3	Coagulation factor VII/tissue factor	T72702	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
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