Compound ID	CDAMM01161
Common name	Eupaglehnin B
IUPAC name	1,8,11,18-tetrahydroxy-1,6,11,16-tetrazacycloicosane-2,5,12,15-tetrone
Molecular formula	C₂₂H₂₈O₇

Experimental data

Retention time	12.25
Adduct	[M+H]+
Actual mz	405.196
Theoretical mz	405.198
Error	5.12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7128

Identifiers and class information

Inchi key	GAXRUMYQEOEBKW-PTCAJNAKNA-N
Smiles	O=C1NCC(O)CCN(O)C(=O)CCC(=O)NCC(O)CCN(O)C(=O)CC1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00032953
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72744811
PlantCyc ID
UNPD ID	UNPD148652
Coconut ID	CNP0174451
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	4
Number of rotatable bonds (#rotor)	20
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	404.419
Computed dipole moment(dipole)	7.275
Total solvent accessible surface area (SASA)	613.567
Hydrophobic component of SASA (FOSA)	349.041
Hydrophilic component of SASA (FISA)	264.526
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1175.82
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	16.8
Free energy of solvation of dipole (dip^2/V)	0.0450095
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0670691
Globularity descriptor (glob)	0.87807
Predicted polarizability in cubic angstroms (QPpolrz)	28.06
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.429
Predicted octanol/gas partition coefficient (QPlogPoct)	27.357
Predicted water/gas partition coefficient (QPlogPw)	32.006
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.373
Predicted aqueous solubility (QPlogS)	2
Conformation-independent predicted aqueous solubility (CIQPlogS)	1.434
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	1.993
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4.145
Predicted brain/blood partition coefficient (QPlogBB)	-2.929
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	11.466
Predicted skin permeability, log Kp (QPlogKp)	-4.475
PM3 calculated ionization potential (IP(ev))	9.437
PM3 calculated electron affinity (EA(eV))	-0.441
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-2.798
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	109.283
Van der Waals surface area (PSA)	211.312
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA