Compound ID	CDAMM01241
Common name	Wattoside G
IUPAC name	5\',7,9,13-tetramethyl-17-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2\'-oxane]-14,15,16,18-tetrol
Molecular formula	C₃₂H₅₂O₁₁

Experimental data

Retention time	0.3
Adduct	[M+H]+
Actual mz	613.362
Theoretical mz	613.358
Error	5.75
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6741

Identifiers and class information

Inchi key	ORXKAXSJMZSRAH-UKVHCALONA-N
Smiles	OC1COC(OC2C(O)C(O)C(O)C3(C)C4CCC5(C)C(CC6OC7(OCC(C)CC7)C(C)C65)C4CCC23O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00032506
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85083673
PlantCyc ID
UNPD ID	UNPD154230
Coconut ID	CNP0295369
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	612.756
Computed dipole moment(dipole)	6.194
Total solvent accessible surface area (SASA)	860.239
Hydrophobic component of SASA (FOSA)	640.594
Hydrophilic component of SASA (FISA)	219.645
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1727.69
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	15.85
Free energy of solvation of dipole (dip^2/V)	0.0222051
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0487483
Globularity descriptor (glob)	0.809449
Predicted polarizability in cubic angstroms (QPpolrz)	57.209
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.228
Predicted octanol/gas partition coefficient (QPlogPoct)	38.303
Predicted water/gas partition coefficient (QPlogPw)	27.163
Predicted octanol/water partition coefficient (QPlogPo/w)	1.391
Predicted aqueous solubility (QPlogS)	-4.816
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.015
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.615
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	81.848
Predicted brain/blood partition coefficient (QPlogBB)	-2.214
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	33.071
Predicted skin permeability, log Kp (QPlogKp)	-4.703
PM3 calculated ionization potential (IP(ev))	10.199
PM3 calculated electron affinity (EA(eV))	-1.882
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.168
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	30.452
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)	165.62
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P07900	HSP90AA1	Heat shock protein HSP 90-alpha	T18477	SwissTargetPrediction
P49810	PSEN2	Gamma-secretase	T99204	SwissTargetPrediction
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SwissTargetPrediction
P05230	FGF1	Acidic fibroblast growth factor	T18639	SwissTargetPrediction
P09038	FGF2	Basic fibroblast growth factor	T31621	SwissTargetPrediction
Q9Y251	HPSE	Heparanase	T47623	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T18477	DI0015	Acute upper respiratory infection	[ICD-11: CA07]	P07900	HSP90AA1
T18477	DI0037	Asthma	[ICD-11: CA23]	P07900	HSP90AA1
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2