Compound ID	CDAMM01583
Common name	Haloxyline B
IUPAC name	22-hydroxy-1-(3-hydroxypiperidin-1-yl)docosa-2,4-dien-1-one
Molecular formula	C₂₇H₄₉NO₃

Experimental data

Retention time	19.19
Adduct	[M+K]+
Actual mz	474.331
Theoretical mz	474.334
Error	6.87
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7192

Identifiers and class information

Inchi key	NRAYLTGUCYPLFK-BVNICELENA-N
Smiles	O=C(C=CC=CCCCCCCCCCCCCCCCCCO)N1CCCC(O)C1
Superclass	Organoheterocyclic compounds
Class	Piperidines

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00031844
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72967383
PlantCyc ID
UNPD ID	UNPD123110
Coconut ID	CNP0248605
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	22
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	435.689
Computed dipole moment(dipole)	4.884
Total solvent accessible surface area (SASA)	987.314
Hydrophobic component of SASA (FOSA)	819.267
Hydrophilic component of SASA (FISA)	138.312
Pie component of the SASA (PISA)	29.735
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1736.97
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.4
Free energy of solvation of dipole (dip^2/V)	0.0137338
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0091673
Globularity descriptor (glob)	0.707791
Predicted polarizability in cubic angstroms (QPpolrz)	49.517
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.917
Predicted octanol/gas partition coefficient (QPlogPoct)	21.721
Predicted water/gas partition coefficient (QPlogPw)	7.618
Predicted octanol/water partition coefficient (QPlogPo/w)	6.395
Predicted aqueous solubility (QPlogS)	-8.107
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.49
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.402
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	483.374
Predicted brain/blood partition coefficient (QPlogBB)	-2.603
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	225.475
Predicted skin permeability, log Kp (QPlogKp)	-1.852
PM3 calculated ionization potential (IP(ev))	9.281
PM3 calculated electron affinity (EA(eV))	0.441
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.042
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	72.958
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SwissTargetPrediction
P06746	POLB	DNA polymerase beta (by homology)	T06958	SwissTargetPrediction
P35372	OPRM1	Mu opioid receptor	T47768	SwissTargetPrediction
P06276	BCHE	Butyrylcholinesterase	T99799	SwissTargetPrediction
P41143	OPRD1	Delta opioid receptor	T58992	SwissTargetPrediction
P34972	CNR2	Cannabinoid receptor 2	T37693	SwissTargetPrediction
P02753	RBP4	Plasma retinol-binding protein	T55703	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T47768	DI0013	Acute pain	[ICD-11: MG31]	P35372	OPRM1
T47768	DI0059	Bowel habit change	[ICD-11: ME05]	P35372	OPRM1
T47768	DI0087	Chronic pain	[ICD-11: MG30]	P35372	OPRM1
T47768	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P35372	OPRM1
T47768	DI0105	Cough	[ICD-11: MD12]	P35372	OPRM1
T47768	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P35372	OPRM1
T47768	DI0124	Digestive system disease	[ICD-11: DE2Z]	P35372	OPRM1
T47768	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P35372	OPRM1
T47768	DI0228	Large intestine motility disorder	[ICD-11: DB32]	P35372	OPRM1
T47768	DI0317	Opioid use disorder	[ICD-11: 6C43]	P35372	OPRM1
T47768	DI0324	Pain	[ICD-11: MG30-MG3Z]	P35372	OPRM1
T47768	DI0349	Pruritus	[ICD-11: EC90]	P35372	OPRM1
T47768	DI0374	Sensation disturbance	[ICD-11: MB40]	P35372	OPRM1
T99799	DI0324	Pain	[ICD-11: MG30-MG3Z]	P06276	BCHE
T99799	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P06276	BCHE
T58992	DI0059	Bowel habit change	[ICD-11: ME05]	P41143	OPRD1
T58992	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P41143	OPRD1
T58992	DI0324	Pain	[ICD-11: MG30-MG3Z]	P41143	OPRD1
T37693	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34972	CNR2
T37693	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P34972	CNR2
T55703	DI0212	Inherited retinal dystrophy	[ICD-11: 9B70]	P02753	RBP4