Compound ID	CDAMM01406
Common name	Pukeensine
IUPAC name	(8R,9S,11R,13R,15S,16S)-5-methyl-12-methylidene-7-[2-[[(5R,6R,18R,19S)-5-methyl-7-oxa-10-azaheptacyclo[10.6.2.213,16.01,11.05,19.06,10.013,18]docosan-15-yl]methoxy]ethyl]-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-ol
Molecular formula	C₄₄H₆₄N₂O₃

Experimental data

Retention time	20.45
Adduct	[M+NH4]+
Actual mz	686.523
Theoretical mz	686.526
Error	4.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3893

Identifiers and class information

Inchi key	KVOUULIRGZGBLJ-XBGLDNOYNA-N
Smiles	OC1C(=C)C2CCC13C4CC5C6(C)CN(CCOCC7CC89CCC7CC8C%10%11CCCC%12(C)C%13OCCN%13C%11C9CC%12%10)C4C5(CCC6)C3C2
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	C00024948
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	197510
PlantCyc ID
UNPD ID	UNPD126951
Coconut ID	CNP0202902
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	2
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)	6
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	669.001
Computed dipole moment(dipole)	2.361
Total solvent accessible surface area (SASA)	901.364
Hydrophobic component of SASA (FOSA)	841.004
Hydrophilic component of SASA (FISA)	32.299
Pie component of the SASA (PISA)	28.061
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1938.03
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	9.1
Free energy of solvation of dipole (dip^2/V)	0.0028766
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0100958
Globularity descriptor (glob)	0.83401
Predicted polarizability in cubic angstroms (QPpolrz)	67.821
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.28
Predicted octanol/gas partition coefficient (QPlogPoct)	28.851
Predicted water/gas partition coefficient (QPlogPw)	11.404
Predicted octanol/water partition coefficient (QPlogPo/w)	6.41
Predicted aqueous solubility (QPlogS)	-5.725
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.151
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.804
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	304.374
Predicted brain/blood partition coefficient (QPlogBB)	0.689
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	167.392
Predicted skin permeability, log Kp (QPlogKp)	-5.565
PM3 calculated ionization potential (IP(ev))	8.739
PM3 calculated electron affinity (EA(eV))	-0.966
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.808
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	83.011
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)	42.367
Number of nitrogen and oxygen atoms (#NandO)	5
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names