Compound ID	CDAMM00122
Common name	1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose
IUPAC name	2-amino-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]hexanoic acid
Molecular formula	C₁₂H₂₄N₂O₇

Experimental data

Retention time	5.59
Adduct	[M+H]+
Actual mz	309.165
Theoretical mz	309.166
Error	2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4252

Identifiers and class information

Inchi key	ZAWLGBRDVQURAK-UHFFFAOYNA-N
Smiles	C(CCNCC1(C(C(C(O1)CO)O)O)O)CC(C(=O)O)N
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

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

External sources

HMDB ID	HMDB0034879
KNApSAcK ID
FooDB ID	FDB013454
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751634
PlantCyc ID
UNPD ID
Coconut ID	CNP0003047
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	2
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)	14
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	308.331
Computed dipole moment(dipole)	3.345
Total solvent accessible surface area (SASA)	587.139
Hydrophobic component of SASA (FOSA)	277.512
Hydrophilic component of SASA (FISA)	309.626
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1003.4
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	11.1
Free energy of solvation of dipole (dip^2/V)	0.0111488
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0534721
Globularity descriptor (glob)	0.825544
Predicted polarizability in cubic angstroms (QPpolrz)	25.013
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.475
Predicted octanol/gas partition coefficient (QPlogPoct)	25.841
Predicted water/gas partition coefficient (QPlogPw)	22.8
Predicted octanol/water partition coefficient (QPlogPo/w)	-4.147
Predicted aqueous solubility (QPlogS)	0.39
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.733
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.181
Predicted brain/blood partition coefficient (QPlogBB)	-2.512
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.069
Predicted skin permeability, log Kp (QPlogKp)	-10.007
PM3 calculated ionization potential (IP(ev))	8.951
PM3 calculated electron affinity (EA(eV))	-1.176
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.353
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)	176.047
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
Q8TEK3	DOT1L	Histone-lysine N-methyltransferase, H3 lysine-79 specific	T87686	SEA
Q9UBC3	DNMT3B	DNA (cytosine-5)-methyltransferase 3B	T65501	SEA
Q8WTS6	SETD7	Histone-lysine N-methyltransferase SETD7	T73184	SEA
Q15109	AGER	Advanced glycosylation end product receptor	T07400	SEA
P00480	OTC	Ornithine transcarbamylase	T52098	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T87686	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	Q8TEK3	DOT1L
T87686	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	Q8TEK3	DOT1L
T87686	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q8TEK3	DOT1L
T65501	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9UBC3	DNMT3B
T73184	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q8WTS6	SETD7
T07400	DI0025	Alzheimer disease	[ICD-11: 8A20]	Q15109	AGER
T07400	DI0083	Chronic kidney disease	[ICD-11: GB61]	Q15109	AGER
T07400	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	Q15109	AGER
T07400	DI0196	Hypotension	[ICD-11: BA20-BA21]	Q15109	AGER
T52098	DI0258	Metabolism inborn error	[ICD-11: 5C50]	P00480	OTC