Compound ID	CDAMM01993
Common name	Northalifoline
IUPAC name	7-hydroxy-6-methoxy-3,4-dihydro-2H-isoquinolin-1-one
Molecular formula	C₁₀H₁₁NO₃

Experimental data

Retention time	10.77
Adduct	[M+H]+
Actual mz	194.078
Theoretical mz	194.081
Error	14.82
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2246

Identifiers and class information

Inchi key	HSLDNQNDHKZKNZ-UHFFFAOYSA-N
Smiles	O=C1NCCC2=CC(OC)=C(O)C=C12
Superclass	Organoheterocyclic compounds
Class	Isoquinolines and derivatives

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00027155
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10262007
PlantCyc ID
UNPD ID	UNPD157490
Coconut ID	CNP0288251
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)	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)	0
Molecular weight (mol_MW)	193.202
Computed dipole moment(dipole)	5.362
Total solvent accessible surface area (SASA)	401.628
Hydrophobic component of SASA (FOSA)	198.032
Hydrophilic component of SASA (FISA)	134.908
Pie component of the SASA (PISA)	68.688
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	646.925
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0444404
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0140848
Globularity descriptor (glob)	0.900693
Predicted polarizability in cubic angstroms (QPpolrz)	19.108
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.161
Predicted octanol/gas partition coefficient (QPlogPoct)	11.47
Predicted water/gas partition coefficient (QPlogPw)	8.499
Predicted octanol/water partition coefficient (QPlogPo/w)	0.739
Predicted aqueous solubility (QPlogS)	-2.013
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.097
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.466
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	520.67
Predicted brain/blood partition coefficient (QPlogBB)	-0.666
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	244.336
Predicted skin permeability, log Kp (QPlogKp)	-3.572
PM3 calculated ionization potential (IP(ev))	8.925
PM3 calculated electron affinity (EA(eV))	0.231
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.418
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.896
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)	72.294
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P41595	HTR2B	Serotonin 2b (5-HT2b) receptor	T31204	SEA
P49137	MAPKAPK2	MAP kinase-activated protein kinase 2	T21307	SEA
P21728	DRD1	Dopamine D1 receptor	T22118	SEA
O14757	CHEK1	Serine/threonine-protein kinase Chk1	T62449	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
O00311	CDC7	CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)	T81358	SEA
P78368	CSNK1G2	Casein kinase I gamma 2	T82773	SEA
P10636	MAPT	Microtubule-associated protein tau	T45593	SEA
Q96KB5	PBK	PDZ-binding kinase	T98642	SEA
P51511	MMP15	Matrix metalloproteinase 15	T81658	SEA
Q16236	NFE2L2	Nuclear factor erythroid 2-related factor 2	T88505	SEA
Q9UQM7	CAMK2A	CaM kinase II alpha	T18299	SEA
Q96PF2	TSSK2	Testis-specific serine/threonine-protein kinase 2	T04413	SEA
O43781	DYRK3	Dual-specificity tyrosine-phosphorylation regulated kinase 3	T97149	SEA
Q9UEE5	STK17A	Serine/threonine-protein kinase 17A	T91323	SEA
P01100	FOS	Proto-oncogene c-Fos	T28025	SEA
Q96RG2	PASK	PAS domain-containing serine/threonine-protein kinase	T37371	SEA
Q9NXA8	SIRT5	NAD-dependent deacetylase sirtuin-5	T91940	SEA
Q9NR20	DYRK4	Dual-specificity tyrosine-phosphorylation regulated kinase 4	T20542	SEA
Q8TDC3	BRSK1	BR serine/threonine kinase 1	T20053	SEA
Q9Y6M4	CSNK1G3	Casein kinase I gamma-3	T29728	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31204	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P41595	HTR2B
T31204	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P41595	HTR2B
T31204	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P41595	HTR2B
T31204	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	P41595	HTR2B
T21307	DI0011	Acute laryngitis/tracheitis	[ICD-11: CA05]	P49137	MAPKAPK2
T21307	DI0181	Hidradenitis suppurativa	[ICD-11: ED92]	P49137	MAPKAPK2
T21307	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P49137	MAPKAPK2
T21307	DI0334	Peritoneal cancer	[ICD-11: 2C51]	P49137	MAPKAPK2
T21307	DI0352	Psoriatic arthritis	[ICD-11: FA21]	P49137	MAPKAPK2
T21307	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P49137	MAPKAPK2
T21307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P49137	MAPKAPK2
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
T62449	DI0027	Anal cancer	[ICD-11: 2C00]	O14757	CHEK1
T62449	DI0172	Head and neck cancer	[ICD-11: 2D42]	O14757	CHEK1
T62449	DI0183	Hodgkin lymphoma	[ICD-11: 2B30]	O14757	CHEK1
T62449	DI0238	Lung cancer	[ICD-11: 2C25]	O14757	CHEK1
T62449	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	O14757	CHEK1
T62449	DI0321	Ovarian cancer	[ICD-11: 2C73]	O14757	CHEK1
T62449	DI0326	Pancreatic cancer	[ICD-11: 2C10]	O14757	CHEK1
T62449	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	O14757	CHEK1
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T81358	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	O00311	CDC7
T81358	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	O00311	CDC7
T45593	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10636	MAPT
T45593	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10636	MAPT
T45593	DI0265	Mild neurocognitive disorder	[ICD-11: 6D71]	P10636	MAPT
T98642	DI0291	Nasopharyngeal cancer	[ICD-11: 2B6B]	Q96KB5	PBK
T88505	DI0038	Ataxic disorder	[ICD-11: 8A03]	Q16236	NFE2L2
T18299	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UQM7	CAMK2A