Compound ID	CDAMM02465
Common name	3-O-beta-D-Glucopyranosylfagomine
IUPAC name	2-[3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₁₂H₂₃NO₈

Experimental data

Retention time	0.43
Adduct	[M+H]+
Actual mz	310.149
Theoretical mz	310.149
Error	0.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8216

Identifiers and class information

Inchi key	ZFBSYXPXCAAPOU-GCBSKKHDNA-N
Smiles	OCC1OC(OC2CCNC(CO)C2O)C(O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID	C00049950
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85079512
PlantCyc ID
UNPD ID	UNPD155525
Coconut ID	CNP0106015
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	1
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)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	309.316
Computed dipole moment(dipole)	1.181
Total solvent accessible surface area (SASA)	553.786
Hydrophobic component of SASA (FOSA)	278.342
Hydrophilic component of SASA (FISA)	275.444
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	952.653
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	15.1
Free energy of solvation of dipole (dip^2/V)	0.0014639
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0721413
Globularity descriptor (glob)	0.845498
Predicted polarizability in cubic angstroms (QPpolrz)	25.55
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.561
Predicted octanol/gas partition coefficient (QPlogPoct)	26.621
Predicted water/gas partition coefficient (QPlogPw)	25.845
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.176
Predicted aqueous solubility (QPlogS)	-0.358
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.612
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.758
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.036
Predicted brain/blood partition coefficient (QPlogBB)	-2.209
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.185
Predicted skin permeability, log Kp (QPlogKp)	-7.698
PM3 calculated ionization potential (IP(ev))	9.387
PM3 calculated electron affinity (EA(eV))	-1.428
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	-1.244
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	9.365
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)	159.978
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P10253	GAA	Lysosomal alpha-glucosidase (by homology)	T31514	SEA
P06280	GLA	Alpha-galactosidase A	T61339	SEA
P06280	GLA	Alpha-galactosidase A	T61339	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
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
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T31514	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P10253	GAA
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T61339	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	P06280	GLA
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
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
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
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR