Compound ID	CDAMM01335
Common name	Notoginsenoside T2
IUPAC name	2-[[17-[4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₇H₆₂O₁₀

Experimental data

Retention time	16.77
Adduct	[M+H]+
Actual mz	667.447
Theoretical mz	667.441
Error	8.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.819

Identifiers and class information

Inchi key	UWWGFPDRXDYTKI-NBVRZTHBNA-N
Smiles	OCC1OC(OC2CC3(C)C(CC(O)C4C(C(=CC(OC)C5OC5(C)C)C)CCC43C)C6(C)CCC(O)C(C)(C)C26)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039050
KNApSAcK ID
FooDB ID	FDB018547
DrugBank ID
ChEBI ID
Pubchem Compound ID	163029319
PlantCyc ID
UNPD ID	UNPD64981
Coconut ID	CNP0307547
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	666.891
Computed dipole moment(dipole)	1.479
Total solvent accessible surface area (SASA)	907.411
Hydrophobic component of SASA (FOSA)	694.83
Hydrophilic component of SASA (FISA)	212.58
Pie component of the SASA (PISA)	0.001
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1915.09
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	17.3
Free energy of solvation of dipole (dip^2/V)	0.0011426
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0467001
Globularity descriptor (glob)	0.821903
Predicted polarizability in cubic angstroms (QPpolrz)	62.141
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.4
Predicted octanol/gas partition coefficient (QPlogPoct)	39.07
Predicted water/gas partition coefficient (QPlogPw)	26.309
Predicted octanol/water partition coefficient (QPlogPo/w)	2.165
Predicted aqueous solubility (QPlogS)	-4.496
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.358
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.414
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	95.501
Predicted brain/blood partition coefficient (QPlogBB)	-2.318
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	39.071
Predicted skin permeability, log Kp (QPlogKp)	-4.189
PM3 calculated ionization potential (IP(ev))	9.608
PM3 calculated electron affinity (EA(eV))	-0.884
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.085
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	49.143
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)	149.816
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
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