Compound ID	CDAMM00243
Common name	Yaequinolone E
IUPAC name	(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(1E)-3-methylbuta-1,3-dienyl]-1,3-dihydroquinolin-2-one
Molecular formula	C₂₂H₂₃NO₅

Experimental data

Retention time	18.68
Adduct	[M+H]+
Actual mz	382.166
Theoretical mz	382.165
Error	2.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.303

Identifiers and class information

Inchi key	QBZBACCGHXCJIP-WJRPLGOQNA-N
Smiles	CC(=C)C=CC1=C(C2=C(C=C1)NC(=O)C(C2(C3=CC=C(C=C3)OC)O)OC)O
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	16091462
PlantCyc ID
UNPD ID	UNPD197993
Coconut ID	CNP0134920
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)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	381.427
Computed dipole moment(dipole)	5.725
Total solvent accessible surface area (SASA)	680.554
Hydrophobic component of SASA (FOSA)	330.264
Hydrophilic component of SASA (FISA)	105.476
Pie component of the SASA (PISA)	244.814
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1212.21
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.45
Free energy of solvation of dipole (dip^2/V)	0.0270402
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0164156
Globularity descriptor (glob)	0.807893
Predicted polarizability in cubic angstroms (QPpolrz)	40.202
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.645
Predicted octanol/gas partition coefficient (QPlogPoct)	21.201
Predicted water/gas partition coefficient (QPlogPw)	12.943
Predicted octanol/water partition coefficient (QPlogPo/w)	3.448
Predicted aqueous solubility (QPlogS)	-5.033
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.111
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.808
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	990.081
Predicted brain/blood partition coefficient (QPlogBB)	-0.936
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	489.407
Predicted skin permeability, log Kp (QPlogKp)	-1.929
PM3 calculated ionization potential (IP(ev))	8.644
PM3 calculated electron affinity (EA(eV))	0.699
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.272
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	89.024
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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