Compound ID	CDAMM01225
Common name	3-O-Decanoyl-16-O-acetylisoiridogermanal
IUPAC name	3-[2-(5-acetyloxy-4,8,12-trimethyltrideca-3,7,11-trienyl)-3-hydroxy-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl decanoate
Molecular formula	C₄₂H₇₀O₆

Experimental data

Retention time	10.97
Adduct	[M+K]+
Actual mz	709.477
Theoretical mz	709.48
Error	4.59
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2012

Identifiers and class information

Inchi key	RUGXEKJDFWNRGN-YGTQEESUNA-N
Smiles	O=CC(=C1CCC(O)(C)C(C)(CCC=C(C)C(OC(=O)C)CC=C(C)CCC=C(C)C)C1CCCOC(=O)CCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00049090
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75069335
PlantCyc ID
UNPD ID	UNPD20326
Coconut ID	CNP0199124
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
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)	0
Number of rotatable bonds (#rotor)	24
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	671.011
Computed dipole moment(dipole)	5.402
Total solvent accessible surface area (SASA)	1214.79
Hydrophobic component of SASA (FOSA)	1019.37
Hydrophilic component of SASA (FISA)	183.776
Pie component of the SASA (PISA)	11.651
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2378.03
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.75
Free energy of solvation of dipole (dip^2/V)	0.0122733
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0055565
Globularity descriptor (glob)	0.709263
Predicted polarizability in cubic angstroms (QPpolrz)	73.716
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.691
Predicted octanol/gas partition coefficient (QPlogPoct)	29.291
Predicted water/gas partition coefficient (QPlogPw)	6.791
Predicted octanol/water partition coefficient (QPlogPo/w)	10.21
Predicted aqueous solubility (QPlogS)	-11.95
Conformation-independent predicted aqueous solubility (CIQPlogS)	-10.269
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.292
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	179.124
Predicted brain/blood partition coefficient (QPlogBB)	-3.318
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	77.108
Predicted skin permeability, log Kp (QPlogKp)	-2.561
PM3 calculated ionization potential (IP(ev))	9.481
PM3 calculated electron affinity (EA(eV))	0.402
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	2.753
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	125.868
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

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