Compound ID	CDAMM01202
Common name	Aceroside III
IUPAC name	2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-yl)oxy]oxane-3,4,5-triol
Molecular formula	C₃₀H₄₀O₁₂

Experimental data

Retention time	42.59
Adduct	[M+H]+
Actual mz	593.258
Theoretical mz	593.259
Error	1.98
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2792

Identifiers and class information

Inchi key	DEIACGRTXLHUPJ-UHFFFAOYNA-N
Smiles	OC1=CC=C2C=C1OC3=CC=C(C=C3)CCC(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)CCCC2
Superclass	Lignans, neolignans and related compounds
Class	Lignan glycosides

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00029629
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73818248
PlantCyc ID
UNPD ID	UNPD195621
Coconut ID	CNP0217510
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	592.639
Computed dipole moment(dipole)	6.618
Total solvent accessible surface area (SASA)	819.661
Hydrophobic component of SASA (FOSA)	343.726
Hydrophilic component of SASA (FISA)	271.137
Pie component of the SASA (PISA)	204.798
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1644.16
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.3
Free energy of solvation of dipole (dip^2/V)	0.0266381
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.055842
Globularity descriptor (glob)	0.821914
Predicted polarizability in cubic angstroms (QPpolrz)	53.254
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.255
Predicted octanol/gas partition coefficient (QPlogPoct)	38.236
Predicted water/gas partition coefficient (QPlogPw)	29.354
Predicted octanol/water partition coefficient (QPlogPo/w)	0.338
Predicted aqueous solubility (QPlogS)	-3.346
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.429
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.39
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	26.589
Predicted brain/blood partition coefficient (QPlogBB)	-2.896
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	9.809
Predicted skin permeability, log Kp (QPlogKp)	-4.547
PM3 calculated ionization potential (IP(ev))	8.921
PM3 calculated electron affinity (EA(eV))	0.064
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-0.66
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	15.546
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)	183.164
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’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
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR