Compound ID	CDAMM00060
Common name	N-acetyl-D-quinovosamine
IUPAC name	N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]acetamide
Molecular formula	C₈H₁₅NO₅

Experimental data

Retention time	6.22
Adduct	[M+H]+
Actual mz	206.102
Theoretical mz	206.102
Error	3.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5455

Identifiers and class information

Inchi key	XOCCAGJZGBCJME-ZBFIEZKBNA-N
Smiles	CC1C(C(C(C(O1)O)NC(=O)C)O)O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:59277
Pubchem Compound ID	11954187
PlantCyc ID
UNPD ID	UNPD112657
Coconut ID	CNP0245749
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	1
Number of rotatable bonds (#rotor)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	205.21
Computed dipole moment(dipole)	10.133
Total solvent accessible surface area (SASA)	421.234
Hydrophobic component of SASA (FOSA)	251.899
Hydrophilic component of SASA (FISA)	169.335
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	682.732
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	9.3
Free energy of solvation of dipole (dip^2/V)	0.150383
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.044156
Globularity descriptor (glob)	0.890175
Predicted polarizability in cubic angstroms (QPpolrz)	18.601
Predicted hexadecane/gas partition coefficient (QPlogPC16)	6.661
Predicted octanol/gas partition coefficient (QPlogPoct)	18.487
Predicted water/gas partition coefficient (QPlogPw)	18.488
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.818
Predicted aqueous solubility (QPlogS)	-0.383
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.088
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-1.935
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	133.269
Predicted brain/blood partition coefficient (QPlogBB)	-1.102
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	108.422
Predicted skin permeability, log Kp (QPlogKp)	-4.256
PM3 calculated ionization potential (IP(ev))	9.903
PM3 calculated electron affinity (EA(eV))	-0.878
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.203
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	54.328
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	33.338
Van der Waals surface area (PSA)	110.651
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names