Compound ID	CDAMM02237
Common name	Notoginsenoside P
IUPAC name	2-[[17-[2-[6-[[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₅₂H₈₈O₂₁

Experimental data

Retention time	5.04
Adduct	[M+Na]+
Actual mz	1071.57
Theoretical mz	1071.57
Error	1.66
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4801

Identifiers and class information

Inchi key	FAMUWZNCFCXABA-RAFHLNQHNA-N
Smiles	OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C5C(CCC54C)C(OC6OC(COC7OCC(OC8OCC(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O)(C)CCC=C(C)C)C2(C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID
KNApSAcK ID	C00044970
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73821798
PlantCyc ID
UNPD ID	UNPD122191
Coconut ID	CNP0190440
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	18
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)	27
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1049.26
Computed dipole moment(dipole)	8.956
Total solvent accessible surface area (SASA)	1348.31
Hydrophobic component of SASA (FOSA)	902.757
Hydrophilic component of SASA (FISA)	436.385
Pie component of the SASA (PISA)	9.167
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2877.34
Number of hydrogen bond donors (donorHB)	13
Number of hydrogen bond acceptors (accptHB)	34.75
Free energy of solvation of dipole (dip^2/V)	0.0278741
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.092926
Globularity descriptor (glob)	0.72561
Predicted polarizability in cubic angstroms (QPpolrz)	91.748
Predicted hexadecane/gas partition coefficient (QPlogPC16)	30.9
Predicted octanol/gas partition coefficient (QPlogPoct)	69.945
Predicted water/gas partition coefficient (QPlogPw)	53.307
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.642
Predicted aqueous solubility (QPlogS)	-3.245
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.549
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.016
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.721
Predicted brain/blood partition coefficient (QPlogBB)	-6.589
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.199
Predicted skin permeability, log Kp (QPlogKp)	-6.938
PM3 calculated ionization potential (IP(ev))	9.511
PM3 calculated electron affinity (EA(eV))	-0.981
Number of likely metabolic reactions (#metab)	16
Prediction of binding to human serum albumin (QPlogKhsa)	-1.843
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)	320.085
Number of nitrogen and oxygen atoms (#NandO)	21
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
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2