Compound ID	CDAMM02604
Common name	Evoprenine
IUPAC name	1-hydroxy-2-methoxy-10-methyl-3-(3-methylbut-2-enoxy)acridin-9-one
Molecular formula	C₂₀H₂₁NO₄

Experimental data

Retention time	6.06
Adduct	[M+H]+
Actual mz	340.156
Theoretical mz	340.154
Error	6.24
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3599

Identifiers and class information

Inchi key	SKJRDJBAXQXFJY-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2N(C3=CC(OCC=C(C)C)=C(OC)C(O)=C13)C
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00002156
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:4950
Pubchem Compound ID	5281839
PlantCyc ID
UNPD ID	UNPD62643
Coconut ID	CNP0237607
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)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	339.39
Computed dipole moment(dipole)	7.429
Total solvent accessible surface area (SASA)	631.652
Hydrophobic component of SASA (FOSA)	350.53
Hydrophilic component of SASA (FISA)	78.246
Pie component of the SASA (PISA)	202.876
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1112.07
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.049626
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.821816
Predicted polarizability in cubic angstroms (QPpolrz)	37.078
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.513
Predicted octanol/gas partition coefficient (QPlogPoct)	14.488
Predicted water/gas partition coefficient (QPlogPw)	5.742
Predicted octanol/water partition coefficient (QPlogPo/w)	4.42
Predicted aqueous solubility (QPlogS)	-5.41
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.38
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.383
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1794.28
Predicted brain/blood partition coefficient (QPlogBB)	-0.51
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	930.628
Predicted skin permeability, log Kp (QPlogKp)	-1.767
PM3 calculated ionization potential (IP(ev))	8.305
PM3 calculated electron affinity (EA(eV))	0.443
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.631
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)	63.991
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
P29274	ADORA2A	Adenosine A2a receptor	T77365	SwissTargetPrediction
O00206	TLR4	Toll-like receptor 4 (by homology)	T81443	SEA
Q15746	MYLK	Myosin light chain kinase, smooth muscle	T97141	SEA
P55786	NPEPPS	Puromycin-sensitive aminopeptidase	T15610	SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9UJ67	APAF1	Caterpiller protein 1.1	T08499	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	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
T81443	DI0022	Allergic/hypersensitivity disorder	[ICD-11: 4A80-4A8Z]	O00206	TLR4
T81443	DI0346	Prostate cancer	[ICD-11: 2C82]	O00206	TLR4
T81443	DI0375	Sepsis	[ICD-11: 1G40-1G41]	O00206	TLR4
T97141	DI0127	Duodenal ulcer	[ICD-11: DA63]	Q15746	MYLK
T15610	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P55786	NPEPPS
T15610	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	P55786	NPEPPS
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T08499	DI0087	Chronic pain	[ICD-11: MG30]	Q9UJ67	APAF1
T08499	DI0167	Gout	[ICD-11: FA25]	Q9UJ67	APAF1
T08499	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	Q9UJ67	APAF1
T08499	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9UJ67	APAF1