Compound ID	CDAMM01299
Common name	11,13-O-diacetyl-9-glanduline
IUPAC name	(4,10,19-triacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl) 2-methylbutanoate
Molecular formula	C₃₁H₄₁NO₉

Experimental data

Retention time	0.31
Adduct	[M+NH4]+
Actual mz	589.309
Theoretical mz	589.312
Error	4.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1783

Identifiers and class information

Inchi key	RKYOEZWPNIZUAN-SGTKKJQSNA-N
Smiles	O=C(OC1C2C(=C)CC34CC5N6CC7(C)C(OC(=O)C)C(OC(=O)C(C)CC)CC(C6C3(O)C2OC(=O)C)(C14)C57)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00024798
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162848145
PlantCyc ID
UNPD ID	UNPD35186
Coconut ID	CNP0109769
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)	7
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	571.666
Computed dipole moment(dipole)	8.479
Total solvent accessible surface area (SASA)	854.517
Hydrophobic component of SASA (FOSA)	684.163
Hydrophilic component of SASA (FISA)	147.246
Pie component of the SASA (PISA)	23.108
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1690.96
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	10.75
Free energy of solvation of dipole (dip^2/V)	0.0425201
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0125802
Globularity descriptor (glob)	0.803279
Predicted polarizability in cubic angstroms (QPpolrz)	57.244
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.249
Predicted octanol/gas partition coefficient (QPlogPoct)	26.811
Predicted water/gas partition coefficient (QPlogPw)	13.444
Predicted octanol/water partition coefficient (QPlogPo/w)	3.831
Predicted aqueous solubility (QPlogS)	-5.278
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.472
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.552
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	99.19
Predicted brain/blood partition coefficient (QPlogBB)	-0.981
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	45.033
Predicted skin permeability, log Kp (QPlogKp)	-5.542
PM3 calculated ionization potential (IP(ev))	9.478
PM3 calculated electron affinity (EA(eV))	-0.759
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.715
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.15
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)	158.518
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names