Compound ID	CDAMM01526
Common name	Ginsenoside La
IUPAC name	2-[[1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-enyl)-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxapentacyclo[11.7.1.02,11.05,10.018,21]henicosan-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₄₂H₇₀O₁₃

Experimental data

Retention time	15.06
Adduct	[M+K]+
Actual mz	821.451
Theoretical mz	821.445
Error	7.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.307

Identifiers and class information

Inchi key	HXXZFHABSSZFHB-UHFFFAOYNA-N
Smiles	OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC5OC(C=C(C)C)CC(OC6OC(CO)C(O)C(O)C6O)(C)C7CCC4(C)C57)C2(C)C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0039647
KNApSAcK ID	C00024136
FooDB ID	FDB019276
DrugBank ID
ChEBI ID
Pubchem Compound ID	14769397
PlantCyc ID
UNPD ID	UNPD67223
Coconut ID	CNP0309511
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)	15
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	783.007
Computed dipole moment(dipole)	8.514
Total solvent accessible surface area (SASA)	1078.05
Hydrophobic component of SASA (FOSA)	781.484
Hydrophilic component of SASA (FISA)	290.928
Pie component of the SASA (PISA)	5.641
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2227.98
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	21.15
Free energy of solvation of dipole (dip^2/V)	0.0325323
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0554901
Globularity descriptor (glob)	0.765242
Predicted polarizability in cubic angstroms (QPpolrz)	73.432
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.644
Predicted octanol/gas partition coefficient (QPlogPoct)	48.6
Predicted water/gas partition coefficient (QPlogPw)	33.571
Predicted octanol/water partition coefficient (QPlogPo/w)	1.586
Predicted aqueous solubility (QPlogS)	-5.464
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.912
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.358
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	17.26
Predicted brain/blood partition coefficient (QPlogBB)	-3.653
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	6.149
Predicted skin permeability, log Kp (QPlogKp)	-5.421
PM3 calculated ionization potential (IP(ev))	9.659
PM3 calculated electron affinity (EA(eV))	-0.887
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.28
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	19.496
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)	200.558
Number of nitrogen and oxygen atoms (#NandO)	13
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2