Compound ID	CDAMM01618
Common name	Leueantine C
IUPAC name	[11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3-phenylprop-2-enoate
Molecular formula	C₃₃H₄₅NO₆

Experimental data

Retention time	3.55
Adduct	[M+H]+
Actual mz	552.34
Theoretical mz	552.332
Error	13.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6849

Identifiers and class information

Inchi key	WLZGQXZRYWLRFN-VAWYXSNFNA-N
Smiles	O=C(OC1C2CC3C1C(O)(CC2OC)C4CC5C6(COC)CN(CC)C4C35C(OC)CC6)C=CC=7C=CC=CC7
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00044869
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73813007
PlantCyc ID
UNPD ID	UNPD88382
Coconut ID	CNP0325634
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	0
Number of rotatable bonds (#rotor)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	551.722
Computed dipole moment(dipole)	2.565
Total solvent accessible surface area (SASA)	892.535
Hydrophobic component of SASA (FOSA)	597.745
Hydrophilic component of SASA (FISA)	70.024
Pie component of the SASA (PISA)	224.767
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1720.01
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	9.85
Free energy of solvation of dipole (dip^2/V)	0.0038263
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.011036
Globularity descriptor (glob)	0.777845
Predicted polarizability in cubic angstroms (QPpolrz)	58.406
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.581
Predicted octanol/gas partition coefficient (QPlogPoct)	25.918
Predicted water/gas partition coefficient (QPlogPw)	12.833
Predicted octanol/water partition coefficient (QPlogPo/w)	5.161
Predicted aqueous solubility (QPlogS)	-5.827
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.737
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.925
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	535.504
Predicted brain/blood partition coefficient (QPlogBB)	-0.412
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	278.647
Predicted skin permeability, log Kp (QPlogKp)	-3.121
PM3 calculated ionization potential (IP(ev))	8.777
PM3 calculated electron affinity (EA(eV))	0.721
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.846
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.085
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)	76.465
Number of nitrogen and oxygen atoms (#NandO)	7
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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1