Compound ID	CDAMM01820
Common name	Withanoside II
IUPAC name	2-[1-[5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Molecular formula	C₄₀H₆₂O₁₆

Experimental data

Retention time	5.21
Adduct	[M+K]+
Actual mz	837.363
Theoretical mz	837.367
Error	4.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9177

Identifiers and class information

Inchi key	BXRJZGQBQZINGV-OAVOXVKTNA-N
Smiles	O=C1OC(CC(=C1C)C)C(C)C2CCC3C4C5OC5C6(O)CC(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC(O)C6(C)C4CCC23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00033490
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	163025782
PlantCyc ID
UNPD ID	UNPD185620
Coconut ID	CNP0303381
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	17
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	798.92
Computed dipole moment(dipole)	8.679
Total solvent accessible surface area (SASA)	1035.49
Hydrophobic component of SASA (FOSA)	725.034
Hydrophilic component of SASA (FISA)	305.616
Pie component of the SASA (PISA)	4.843
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2164.86
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	26.15
Free energy of solvation of dipole (dip^2/V)	0.0347948
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.075761
Globularity descriptor (glob)	0.781577
Predicted polarizability in cubic angstroms (QPpolrz)	69.614
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.216
Predicted octanol/gas partition coefficient (QPlogPoct)	51.527
Predicted water/gas partition coefficient (QPlogPw)	39.512
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.764
Predicted aqueous solubility (QPlogS)	-3.339
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.564
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.089
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	12.524
Predicted brain/blood partition coefficient (QPlogBB)	-3.797
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.347
Predicted skin permeability, log Kp (QPlogKp)	-5.503
PM3 calculated ionization potential (IP(ev))	10.02
PM3 calculated electron affinity (EA(eV))	0.238
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.191
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	3.243
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)	252.497
Number of nitrogen and oxygen atoms (#NandO)	16
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
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2