Compound ID	CDAMM01294
Common name	Notoginsenoside T1
IUPAC name	2-[[17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-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	C₃₆H₆₀O₁₀

Experimental data

Retention time	17.44
Adduct	[M+H]+
Actual mz	653.435
Theoretical mz	653.426
Error	13.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4387

Identifiers and class information

Inchi key	OUICDHFBMJCDTL-GHRIWEEINA-N
Smiles	OCC1OC(OC2CC3(C)C(CC(O)C4C(C(=CC(O)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	HMDB0039049
KNApSAcK ID
FooDB ID	FDB018546
DrugBank ID
ChEBI ID
Pubchem Compound ID	139600684
PlantCyc ID
UNPD ID	UNPD101742
Coconut ID	CNP0132721
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	652.864
Computed dipole moment(dipole)	3.202
Total solvent accessible surface area (SASA)	916.707
Hydrophobic component of SASA (FOSA)	654.695
Hydrophilic component of SASA (FISA)	257.246
Pie component of the SASA (PISA)	4.765
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1905.37
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	16.3
Free energy of solvation of dipole (dip^2/V)	0.0053811
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0435545
Globularity descriptor (glob)	0.810813
Predicted polarizability in cubic angstroms (QPpolrz)	61.797
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.762
Predicted octanol/gas partition coefficient (QPlogPoct)	38.631
Predicted water/gas partition coefficient (QPlogPw)	25.683
Predicted octanol/water partition coefficient (QPlogPo/w)	2.145
Predicted aqueous solubility (QPlogS)	-4.882
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.465
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.616
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	36.011
Predicted brain/blood partition coefficient (QPlogBB)	-2.829
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	13.615
Predicted skin permeability, log Kp (QPlogKp)	-4.996
PM3 calculated ionization potential (IP(ev))	9.495
PM3 calculated electron affinity (EA(eV))	-0.932
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.017
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	41.448
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)	167.934
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