Compound ID	CDAMM00748
Common name	Saniculasaponin II
IUPAC name	6-[[10-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Molecular formula	C₅₄H₈₄O₂₃

Experimental data

Retention time	15.18
Adduct	[M+H]+
Actual mz	1101.56
Theoretical mz	1101.55
Error	7.01
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2255

Identifiers and class information

Inchi key	IVOGLEBQULOSAH-WQUDBRGPNA-N
Smiles	O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C)C(OC(=O)C(=CC)C)C6(CO)C(O)C(O)C54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OCC(O)C(O)C8O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00043887
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73802505
PlantCyc ID
UNPD ID	UNPD133615
Coconut ID	CNP0254491
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	23
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1101.24
Computed dipole moment(dipole)	11.87
Total solvent accessible surface area (SASA)	1132.69
Hydrophobic component of SASA (FOSA)	793.041
Hydrophilic component of SASA (FISA)	326.607
Pie component of the SASA (PISA)	13.04
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2737.62
Number of hydrogen bond donors (donorHB)	11
Number of hydrogen bond acceptors (accptHB)	33.9
Free energy of solvation of dipole (dip^2/V)	0.0514705
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0992626
Globularity descriptor (glob)	0.835545
Predicted polarizability in cubic angstroms (QPpolrz)	88.762
Predicted hexadecane/gas partition coefficient (QPlogPC16)	26.428
Predicted octanol/gas partition coefficient (QPlogPoct)	66.221
Predicted water/gas partition coefficient (QPlogPw)	49.183
Predicted octanol/water partition coefficient (QPlogPo/w)	0.021
Predicted aqueous solubility (QPlogS)	-1.692
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.104
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.448
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2.006
Predicted brain/blood partition coefficient (QPlogBB)	-3.942
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.764
Predicted skin permeability, log Kp (QPlogKp)	-5.285
PM3 calculated ionization potential (IP(ev))	9.761
PM3 calculated electron affinity (EA(eV))	0.13
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	-1.368
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	358.226
Number of nitrogen and oxygen atoms (#NandO)	23
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
P13726	F3	Coagulation factor VII/tissue factor	T72702	SEA
P60568	IL2	Interleukin-2	T61698	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
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2