Compound ID	CDAMM00893
Common name	Argentinic acid E
IUPAC name	3-[5-(2-hydroxy-3-methylbutanoyl)oxy-9-(2-hydroxy-3-methylpent-3-enoyl)oxy-7-(2-hydroxypropan-2-yl)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-enyl)oxolan-3-yl]-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Molecular formula	C₄₁H₆₄O₁₀

Experimental data

Retention time	16.9
Adduct	[M+H]+
Actual mz	717.454
Theoretical mz	717.457
Error	4.71
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.8189

Identifiers and class information

Inchi key	RLFCGSUEMADNOF-ZHEIXNSBNA-N
Smiles	O=C(O)CCC1(C)C(CC(OC(=O)C(O)C(=CC)C)C2(C3=CCC(C4COC(C=C(C)C)C4)C3(C)CC(OC(=O)C(O)C(C)C)C21)C)C(O)(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00049615
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73108911
PlantCyc ID
UNPD ID
Coconut ID	CNP0425873
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	14
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	716.951
Computed dipole moment(dipole)	5.057
Total solvent accessible surface area (SASA)	1005.36
Hydrophobic component of SASA (FOSA)	785.383
Hydrophilic component of SASA (FISA)	195.358
Pie component of the SASA (PISA)	24.617
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2135.7
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.85
Free energy of solvation of dipole (dip^2/V)	0.0119735
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0235737
Globularity descriptor (glob)	0.797757
Predicted polarizability in cubic angstroms (QPpolrz)	70.562
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.001
Predicted octanol/gas partition coefficient (QPlogPoct)	36.228
Predicted water/gas partition coefficient (QPlogPw)	18.077
Predicted octanol/water partition coefficient (QPlogPo/w)	6.496
Predicted aqueous solubility (QPlogS)	-7.535
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.896
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.114
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	35.231
Predicted brain/blood partition coefficient (QPlogBB)	-2.327
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	16.912
Predicted skin permeability, log Kp (QPlogKp)	-3.689
PM3 calculated ionization potential (IP(ev))	9.491
PM3 calculated electron affinity (EA(eV))	-0.536
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	1.176
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.751
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)	166.211
Number of nitrogen and oxygen atoms (#NandO)	10
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