Compound ID	CDAMM01005
Common name	Dehydropipernonaline
IUPAC name	9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one
Molecular formula	C₂₁H₂₅NO₃

Experimental data

Retention time	14.54
Adduct	[M+Na]+
Actual mz	362.176
Theoretical mz	362.172
Error	9.89
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5308

Identifiers and class information

Inchi key	KAYVDASZRFLFRZ-PQECNABGSA-N
Smiles	O=C(C=CC=CCCC=CC1=CC=C2OCOC2=C1)N3CCCCC3
Superclass	Organoheterocyclic compounds
Class	Benzodioxoles

Plant source

Cinnamomum verum J. Presl

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

Curcuma longa L.

External sources

HMDB ID	HMDB0040811
KNApSAcK ID	C00034476
FooDB ID	FDB020627
DrugBank ID
ChEBI ID
Pubchem Compound ID	147128
PlantCyc ID
UNPD ID	UNPD123819
Coconut ID	CNP0192928
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	339.433
Computed dipole moment(dipole)	3.422
Total solvent accessible surface area (SASA)	678.094
Hydrophobic component of SASA (FOSA)	449.983
Hydrophilic component of SASA (FISA)	38.741
Pie component of the SASA (PISA)	189.37
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1182.33
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0099068
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.797446
Predicted polarizability in cubic angstroms (QPpolrz)	38.477
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.83
Predicted octanol/gas partition coefficient (QPlogPoct)	14.474
Predicted water/gas partition coefficient (QPlogPw)	5.791
Predicted octanol/water partition coefficient (QPlogPo/w)	4.771
Predicted aqueous solubility (QPlogS)	-5.571
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.704
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.713
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4251.27
Predicted brain/blood partition coefficient (QPlogBB)	-0.265
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2364.31
Predicted skin permeability, log Kp (QPlogKp)	-0.894
PM3 calculated ionization potential (IP(ev))	8.799
PM3 calculated electron affinity (EA(eV))	0.457
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.549
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	47.15
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
P27338	MAOB	Monoamine oxidase B	T83011	SwissTargetPrediction
P20701	ITGAL	Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2	T35640	SEA
P05362	ICAM1	Intercellular adhesion molecule-1	T26203	SEA
Q15078	CDK5R1	Cyclin-dependent kinase 5/CDK5 activator 1	T09513	SEA
Q00535	CDK5	Cyclin-dependent kinase 5/CDK5 activator 1	T20973	SEA
O75908	SOAT2	Acyl coenzyme A:cholesterol acyltransferase 2	T14463	SwissTargetPrediction
Q92630	DYRK2	Dual-specificity tyrosine-phosphorylation regulated kinase 2	T39486	SEA
P32249	EBI2	EBV-induced G-protein coupled receptor 2	T59577	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
P05107	ITGB2	Integrin beta-2	T10513	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T35640	DI0351	Psoriasis	[ICD-11: EA90]	P20701	ITGAL
T35640	DI0436	Visual system disease	[ICD-11: 9E1Z]	P20701	ITGAL
T26203	DI0436	Visual system disease	[ICD-11: 9E1Z]	P05362	ICAM1
T20973	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q00535	CDK5
T14463	DI0017	Adrenal cancer	[ICD-11: 2D11]	O75908	SOAT2
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1
T10513	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	P05107	ITGB2