Compound ID	CDAMM00198
Common name	Linalool oxide D 3-[apiosyl-(1->6)-glucoside]
IUPAC name	2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxyoxane-3,4,5-triol
Molecular formula	C₂₁H₃₆O₁₁

Experimental data

Retention time	34.95
Adduct	[M+Na]+
Actual mz	487.215
Theoretical mz	487.215
Error	0.34
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4048

Identifiers and class information

Inchi key	AINNVCELJOODL-UHFFFAOYNA-N
Smiles	CC1(C(CCC(O1)(C)C=C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)C
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	HMDB0031367
KNApSAcK ID
FooDB ID	FDB003434
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751158
PlantCyc ID
UNPD ID	UNPD175029
Coconut ID	CNP0157100
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)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	464.509
Computed dipole moment(dipole)	8.327
Total solvent accessible surface area (SASA)	704.105
Hydrophobic component of SASA (FOSA)	435.274
Hydrophilic component of SASA (FISA)	246.53
Pie component of the SASA (PISA)	22.3
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1360.15
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	16.8
Free energy of solvation of dipole (dip^2/V)	0.0509831
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.058445
Globularity descriptor (glob)	0.843177
Predicted polarizability in cubic angstroms (QPpolrz)	40.145
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.059
Predicted octanol/gas partition coefficient (QPlogPoct)	31.799
Predicted water/gas partition coefficient (QPlogPw)	25.71
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.9
Predicted aqueous solubility (QPlogS)	-2.08
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.195
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.176
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	45.504
Predicted brain/blood partition coefficient (QPlogBB)	-2.532
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	17.533
Predicted skin permeability, log Kp (QPlogKp)	-4.736
PM3 calculated ionization potential (IP(ev))	10.05
PM3 calculated electron affinity (EA(eV))	-1.164
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.053
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	25.436
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)	162.568
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A