Compound ID	CDAMM02178
Common name	Soyasaponin II
IUPAC name	5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Molecular formula	C₄₇H₇₆O₁₇

Experimental data

Retention time	5.11
Adduct	[M+H]+
Actual mz	913.516
Theoretical mz	913.515
Error	1.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.185

Identifiers and class information

Inchi key	IBZLICPLPYSFNZ-UHFFFAOYNA-N
Smiles	O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0034650
KNApSAcK ID	C00040337
FooDB ID	FDB013174
DrugBank ID
ChEBI ID	CHEBI:29679
Pubchem Compound ID	13326381
PlantCyc ID
UNPD ID	UNPD121027
Coconut ID	CNP0224164
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	17
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	913.107
Computed dipole moment(dipole)	8.359
Total solvent accessible surface area (SASA)	972.107
Hydrophobic component of SASA (FOSA)	682.397
Hydrophilic component of SASA (FISA)	277.333
Pie component of the SASA (PISA)	12.376
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2295.64
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	26.5
Free energy of solvation of dipole (dip^2/V)	0.0304385
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0817811
Globularity descriptor (glob)	0.865738
Predicted polarizability in cubic angstroms (QPpolrz)	74.92
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.148
Predicted octanol/gas partition coefficient (QPlogPoct)	53.982
Predicted water/gas partition coefficient (QPlogPw)	39.563
Predicted octanol/water partition coefficient (QPlogPo/w)	0.906
Predicted aqueous solubility (QPlogS)	-2.556
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.585
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.956
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	5.882
Predicted brain/blood partition coefficient (QPlogBB)	-2.928
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.443
Predicted skin permeability, log Kp (QPlogKp)	-4.955
PM3 calculated ionization potential (IP(ev))	9.347
PM3 calculated electron affinity (EA(eV))	-0.496
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.805
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	7.147
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)	259.653
Number of nitrogen and oxygen atoms (#NandO)	17
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3