Compound ID	CDAMM01352
Common name	Paliurine H
IUPAC name	N-[1-(10-butan-2-yl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(methylamino)pentanamide
Molecular formula	C₃₃H₅₁N₅O₆

Experimental data

Retention time	13.28
Adduct	[M+Na]+
Actual mz	636.373
Theoretical mz	636.373
Error	0.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5999

Identifiers and class information

Inchi key	XVZRBFRCIURJSU-WRIKIBMVNA-N
Smiles	O=C1NC=CC=2C=C(OC3CCN(C(=O)C(NC(=O)C(NC)C(C)CC)C(C)CC)C3C(=O)NC1C(C)CC)C=CC2OC
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00037595
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163106640
PlantCyc ID
UNPD ID
Coconut ID	CNP0426595
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)	3
Number of rotatable bonds (#rotor)	11
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	613.796
Computed dipole moment(dipole)	13.176
Total solvent accessible surface area (SASA)	879.923
Hydrophobic component of SASA (FOSA)	636.528
Hydrophilic component of SASA (FISA)	114.637
Pie component of the SASA (PISA)	128.758
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1856.68
Number of hydrogen bond donors (donorHB)	3.25
Number of hydrogen bond acceptors (accptHB)	12.75
Free energy of solvation of dipole (dip^2/V)	0.0935079
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0261221
Globularity descriptor (glob)	0.830255
Predicted polarizability in cubic angstroms (QPpolrz)	62.317
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.462
Predicted octanol/gas partition coefficient (QPlogPoct)	33.744
Predicted water/gas partition coefficient (QPlogPw)	22.071
Predicted octanol/water partition coefficient (QPlogPo/w)	2.336
Predicted aqueous solubility (QPlogS)	-2.863
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.808
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.496
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	81.119
Predicted brain/blood partition coefficient (QPlogBB)	-0.81
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	97.224
Predicted skin permeability, log Kp (QPlogKp)	-4.185
PM3 calculated ionization potential (IP(ev))	8.978
PM3 calculated electron affinity (EA(eV))	0.991
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-0.302
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	48.879
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	49.821
Van der Waals surface area (PSA)	138.555
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
Q07075	ENPEP	Aminopeptidase A	T31956	SEA
Q13451	FKBP5	Peptidyl-prolyl cis-trans isomerase FKBP5	T98337	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31956	DI0190	Hypertension	[ICD-11: BA00-BA04]	Q07075	ENPEP