Compound ID	CDAMM01503
Common name	n-Butyl-beta-D-fructopyranoside
IUPAC name	2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₁₀H₂₀O₆

Experimental data

Retention time	14.05
Adduct	[M+H]+
Actual mz	237.136
Theoretical mz	237.133
Error	10.64
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5833

Identifiers and class information

Inchi key	NAJPAGUETSZHOG-TZFXTEPQNA-N
Smiles	OCC1(OCCCC)OCC(O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00035133
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	13059905
PlantCyc ID
UNPD ID	UNPD159754
Coconut ID	CNP0279967
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	236.264
Computed dipole moment(dipole)	3.654
Total solvent accessible surface area (SASA)	466.731
Hydrophobic component of SASA (FOSA)	313.582
Hydrophilic component of SASA (FISA)	153.149
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	784.471
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	8.3
Free energy of solvation of dipole (dip^2/V)	0.017019
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0355665
Globularity descriptor (glob)	0.881353
Predicted polarizability in cubic angstroms (QPpolrz)	19.462
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.525
Predicted octanol/gas partition coefficient (QPlogPoct)	16.166
Predicted water/gas partition coefficient (QPlogPw)	13.932
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.311
Predicted aqueous solubility (QPlogS)	-1.2
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.176
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.452
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	349.614
Predicted brain/blood partition coefficient (QPlogBB)	-1.293
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	158.863
Predicted skin permeability, log Kp (QPlogKp)	-3.478
PM3 calculated ionization potential (IP(ev))	10.254
PM3 calculated electron affinity (EA(eV))	-1.955
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.903
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.65
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)	96.206
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P10253	GAA	Lysosomal alpha-glucosidase (by homology)	T31514	SEA
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
Q9UMJ8	GBA1	Lysosomal acid glucosylceramidase	T63243	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T31514	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P10253	GAA
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
T63243	DI0242	Lysosomal disease	[ICD-11: 5C56]	Q9UMJ8	GBA1