Compound ID	CDAMM00130
Common name	ethyl 5-amino-1-[6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-imidazole-4-carboxylate
IUPAC name	ethyl 5-amino-1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]imidazole-4-carboxylate
Molecular formula	C₁₄H₂₁N₃O₆

Experimental data

Retention time	29.81
Adduct	[M+H]+
Actual mz	328.151
Theoretical mz	328.15
Error	2.74
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1364

Identifiers and class information

Inchi key	QNYWKJPANMXTCT-UHFFFAOYSA-N
Smiles	CCOC(=O)C1=C(N(C=N1)C2C3C(C(O2)CO)OC(O3)(C)C)N
Superclass	Nucleosides, nucleotides, and analogues
Class	Imidazole ribonucleosides and ribonucleotides

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
Pubchem Compound ID	593133
PlantCyc ID
UNPD ID
Coconut ID	CNP0374092
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)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	327.336
Computed dipole moment(dipole)	6.073
Total solvent accessible surface area (SASA)	583.101
Hydrophobic component of SASA (FOSA)	381.234
Hydrophilic component of SASA (FISA)	160.416
Pie component of the SASA (PISA)	41.451
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1014.78
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	7.9
Free energy of solvation of dipole (dip^2/V)	0.0363395
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0191601
Globularity descriptor (glob)	0.837532
Predicted polarizability in cubic angstroms (QPpolrz)	31.643
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.491
Predicted octanol/gas partition coefficient (QPlogPoct)	17.728
Predicted water/gas partition coefficient (QPlogPw)	12.103
Predicted octanol/water partition coefficient (QPlogPo/w)	1.257
Predicted aqueous solubility (QPlogS)	-3.429
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.241
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.359
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	298.318
Predicted brain/blood partition coefficient (QPlogBB)	-1.262
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	133.826
Predicted skin permeability, log Kp (QPlogKp)	-3.85
PM3 calculated ionization potential (IP(ev))	8.136
PM3 calculated electron affinity (EA(eV))	-0.448
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-0.3
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.595
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)	121.546
Number of nitrogen and oxygen atoms (#NandO)	9
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
P29274	ADORA2A	Adenosine A2a receptor	T77365	SEA
P30542	ADORA1	Adenosine A1 receptor	T92072	SEA
P0DMS8	ADORA3	Adenosine A3 receptor	T36059	SEA
P32320	CDA	Cytidine deaminase (by homology)	T79027	SEA
P00813	ADA	Adenosine deaminase	T03661	SEA
P55263	ADK	Adenosine kinase	T91661	SEA
P04406	GAPDH	Glyceraldehyde-3-phosphate dehydrogenase liver	T39321	SEA
Q99808	SLC29A1	Equilibrative nucleoside transporter 1	T13491	SEA
P23526	AHCY	Adenosylhomocysteinase	T68698	SEA
P55786	NPEPPS	Puromycin-sensitive aminopeptidase	T15610	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q9UBC3	DNMT3B	DNA (cytosine-5)-methyltransferase 3B	T65501	SEA
P17707	AMD1	S-adenosylmethionine decarboxylase 1	T55922	SEA
Q9NVM4	PRMT7	Protein arginine N-methyltransferase 7	T79501	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T77365	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P29274	ADORA2A
T77365	DI0331	Parkinsonism	[ICD-11: 8A00]	P29274	ADORA2A
T77365	DI0359	Radionuclide imaging	[ICD-11: N.A.]	P29274	ADORA2A
T92072	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P30542	ADORA1
T36059	DI0351	Psoriasis	[ICD-11: EA90]	P0DMS8	ADORA3
T36059	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P0DMS8	ADORA3
T79027	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P32320	CDA
T03661	DI0016	Adaptive immunity immunodeficiency	[ICD-11: 4A01]	P00813	ADA
T03661	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P00813	ADA
T03661	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	P00813	ADA
T91661	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P55263	ADK
T39321	DI0279	Muscular atrophy	[ICD-11: 8B61]	P04406	GAPDH
T39321	DI0280	Muscular dystrophy	[ICD-11: 8C70]	P04406	GAPDH
T13491	DI0030	Angina pectoris	[ICD-11: BA40]	Q99808	SLC29A1
T15610	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P55786	NPEPPS
T15610	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	P55786	NPEPPS
T65501	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9UBC3	DNMT3B
T55922	DI0004	Acidosis	[ICD-11: 5C73]	P17707	AMD1