Compound ID	CDAMM00120
Common name	5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-one
IUPAC name	5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-one
Molecular formula	C₁₄H₂₄O₇

Experimental data

Retention time	23.98
Adduct	[M+H]+
Actual mz	305.159
Theoretical mz	305.159
Error	2.29
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.8267

Identifiers and class information

Inchi key	MSPRUHVHCMWMJI-YHZSKLONNA-N
Smiles	CC1C(C(CC(O1)OC2C(OC(=O)CC2OC)C)OC)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
Pubchem Compound ID	162867839
PlantCyc ID
UNPD ID	UNPD204231
Coconut ID	CNP0131636
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)	5
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	304.339
Computed dipole moment(dipole)	2.725
Total solvent accessible surface area (SASA)	540.625
Hydrophobic component of SASA (FOSA)	447.936
Hydrophilic component of SASA (FISA)	92.689
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	962.979
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.5
Free energy of solvation of dipole (dip^2/V)	0.0077088
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0212717
Globularity descriptor (glob)	0.872329
Predicted polarizability in cubic angstroms (QPpolrz)	29.174
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.113
Predicted octanol/gas partition coefficient (QPlogPoct)	16.656
Predicted water/gas partition coefficient (QPlogPw)	13.34
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.021
Predicted aqueous solubility (QPlogS)	-1.351
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.059
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.598
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1308.97
Predicted brain/blood partition coefficient (QPlogBB)	-0.55
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	661.819
Predicted skin permeability, log Kp (QPlogKp)	-2.748
PM3 calculated ionization potential (IP(ev))	10.581
PM3 calculated electron affinity (EA(eV))	-0.616
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.137
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	82.612
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)	86.566
Number of nitrogen and oxygen atoms (#NandO)	7
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