Compound ID	CDAMM00738
Common name	Tragopogonsaponin L
IUPAC name	[5-hydroxy-3-[3-(4-hydroxyphenyl)propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular formula	C₅₀H₇₄O₁₅

Experimental data

Retention time	15.07
Adduct	[M+Na]+
Actual mz	937.494
Theoretical mz	937.492
Error	1.69
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7184

Identifiers and class information

Inchi key	CCLLWPLSBGBSKT-UHFFFAOYNA-N
Smiles	O=C(OC1C(OC(=O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2O)OCC(O)C1OC7OC(CO)C(O)C(O)C7O)CCC8=CC=C(O)C=C8
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

External sources

HMDB ID	HMDB0037926
KNApSAcK ID
FooDB ID	FDB017086
DrugBank ID
ChEBI ID
Pubchem Compound ID	14827934
PlantCyc ID
UNPD ID	UNPD127066
Coconut ID	CNP0218067
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)	17
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	915.126
Computed dipole moment(dipole)	4.675
Total solvent accessible surface area (SASA)	1100.05
Hydrophobic component of SASA (FOSA)	674.801
Hydrophilic component of SASA (FISA)	294.418
Pie component of the SASA (PISA)	130.835
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2434.06
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	20.75
Free energy of solvation of dipole (dip^2/V)	0.0089778
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.049906
Globularity descriptor (glob)	0.795497
Predicted polarizability in cubic angstroms (QPpolrz)	81.591
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.49
Predicted octanol/gas partition coefficient (QPlogPoct)	49.952
Predicted water/gas partition coefficient (QPlogPw)	32.2
Predicted octanol/water partition coefficient (QPlogPo/w)	3.3
Predicted aqueous solubility (QPlogS)	-5.608
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.366
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.465
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.993
Predicted brain/blood partition coefficient (QPlogBB)	-3.563
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5.663
Predicted skin permeability, log Kp (QPlogKp)	-4.853
PM3 calculated ionization potential (IP(ev))	9.271
PM3 calculated electron affinity (EA(eV))	-0.031
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	0.283
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	28.939
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)	236.33
Number of nitrogen and oxygen atoms (#NandO)	15
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
P60568	IL2	Interleukin-2	T61698	SEA
P14679	TYR	Tyrosinase	T97035	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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR