Compound ID	CDAMM01728
Common name	Wahlenoside B
IUPAC name	3-(3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl)oxy-5-[3-[3-hydroxy-5-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid
Molecular formula	C₃₁H₄₂O₁₉

Experimental data

Retention time	5.27
Adduct	[M+H]+
Actual mz	719.235
Theoretical mz	719.239
Error	5.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0575

Identifiers and class information

Inchi key	APFZZFOFVLPZOR-IRUIZCCANA-N
Smiles	O=C(O)CC(OC(=O)C1(O)CC(O)C(O)C(OC(=O)C)C1)(C)CC(=O)OCC=CC2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00044383
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85211754
PlantCyc ID
UNPD ID	UNPD78755
Coconut ID	CNP0284462
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	22
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	718.661
Computed dipole moment(dipole)	5.701
Total solvent accessible surface area (SASA)	977.17
Hydrophobic component of SASA (FOSA)	527.646
Hydrophilic component of SASA (FISA)	402.976
Pie component of the SASA (PISA)	46.548
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1957.2
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	22.9
Free energy of solvation of dipole (dip^2/V)	0.0166071
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.070305
Globularity descriptor (glob)	0.774375
Predicted polarizability in cubic angstroms (QPpolrz)	58.491
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.57
Predicted octanol/gas partition coefficient (QPlogPoct)	45.854
Predicted water/gas partition coefficient (QPlogPw)	36.013
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.888
Predicted aqueous solubility (QPlogS)	-2.576
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.571
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.597
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.379
Predicted brain/blood partition coefficient (QPlogBB)	-5.243
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.126
Predicted skin permeability, log Kp (QPlogKp)	-6.67
PM3 calculated ionization potential (IP(ev))	8.98
PM3 calculated electron affinity (EA(eV))	0.607
Number of likely metabolic reactions (#metab)	12
Prediction of binding to human serum albumin (QPlogKhsa)	-1.535
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	317.63
Number of nitrogen and oxygen atoms (#NandO)	19
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
P60568	IL2	Interleukin-2	T61698	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	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