Compound ID	CDAMM01501
Common name	Ginsenoside Rg3
IUPAC name	2-[4,5-dihydroxy-2-[[12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-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)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₄₂H₇₂O₁₃

Experimental data

Retention time	14.78
Adduct	[M+Na]+
Actual mz	807.482
Theoretical mz	807.486
Error	4.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5002

Identifiers and class information

Inchi key	RWXIFXNRCLMQCD-UHFFFAOYNA-N
Smiles	OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C)C3(C)C)CO)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	HMDB0039546
KNApSAcK ID	C00029439
FooDB ID	FDB019165
DrugBank ID
ChEBI ID	CHEBI:67990
Pubchem Compound ID	12901617
PlantCyc ID	CPD-12102
UNPD ID	UNPD124565
Coconut ID	CNP0174208
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	14
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)	19
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	785.023
Computed dipole moment(dipole)	6.156
Total solvent accessible surface area (SASA)	1050.53
Hydrophobic component of SASA (FOSA)	771.34
Hydrophilic component of SASA (FISA)	266.284
Pie component of the SASA (PISA)	12.909
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2231.81
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	21.15
Free energy of solvation of dipole (dip^2/V)	0.0169782
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0603979
Globularity descriptor (glob)	0.78619
Predicted polarizability in cubic angstroms (QPpolrz)	71.087
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.47
Predicted octanol/gas partition coefficient (QPlogPoct)	48.92
Predicted water/gas partition coefficient (QPlogPw)	33.969
Predicted octanol/water partition coefficient (QPlogPo/w)	1.708
Predicted aqueous solubility (QPlogS)	-4.38
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.052
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.053
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	29.562
Predicted brain/blood partition coefficient (QPlogBB)	-3.454
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	11
Predicted skin permeability, log Kp (QPlogKp)	-4.557
PM3 calculated ionization potential (IP(ev))	9.485
PM3 calculated electron affinity (EA(eV))	-1.051
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-0.411
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	24.392
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)	204.4
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
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
P17931	LGALS3	Galectin-3	T72038	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3