Compound ID	CDAMM00199
Common name	Xylogranatin G
IUPAC name	[(4S,8S,10R,18R,19R)-18-(furan-3-yl)-4,9,9,19-tetramethyl-6,16-dioxo-5,17-dioxa-2-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,11,14-tetraen-10-yl] acetate
Molecular formula	C₂₈H₂₉NO₇

Experimental data

Retention time	41.46
Adduct	[M+H]+
Actual mz	492.201
Theoretical mz	492.202
Error	1.21
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.1416

Identifiers and class information

Inchi key	HGFHCUWWDIJQON-ISRDKAQANA-N
Smiles	CC(=O)OC1C2=CC3=C(CCC4(C3=CC(=O)OC4C5=COC=C5)C)N=C2C6(C(C1(C)C)CC(=O)O6)C
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID	C00048913
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	24786718
PlantCyc ID
UNPD ID	UNPD26505
Coconut ID	CNP0116880
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)	1
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	491.54
Computed dipole moment(dipole)	2.844
Total solvent accessible surface area (SASA)	723.147
Hydrophobic component of SASA (FOSA)	411.93
Hydrophilic component of SASA (FISA)	163.049
Pie component of the SASA (PISA)	148.167
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1404.88
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	9.5
Free energy of solvation of dipole (dip^2/V)	0.0057566
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.838875
Predicted polarizability in cubic angstroms (QPpolrz)	50.842
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.392
Predicted octanol/gas partition coefficient (QPlogPoct)	22.453
Predicted water/gas partition coefficient (QPlogPw)	12.713
Predicted octanol/water partition coefficient (QPlogPo/w)	2.879
Predicted aqueous solubility (QPlogS)	-4.784
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.08
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.846
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	281.646
Predicted brain/blood partition coefficient (QPlogBB)	-1.042
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	125.761
Predicted skin permeability, log Kp (QPlogKp)	-3.907
PM3 calculated ionization potential (IP(ev))	9.521
PM3 calculated electron affinity (EA(eV))	1.34
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.113
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.648
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)	128.092
Number of nitrogen and oxygen atoms (#NandO)	8
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