Compound ID	CDAMM00135
Common name	Junosidine
IUPAC name	5-hydroxy-10-methoxy-2,2,11-trimethylpyrano[3,2-b]acridin-6-one
Molecular formula	C₂₀H₁₉NO₄

Experimental data

Retention time	45.29
Adduct	[M+H]+
Actual mz	338.139
Theoretical mz	338.139
Error	0.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1671

Identifiers and class information

Inchi key	AUWXWUDANKEVNS-UHFFFAOYSA-N
Smiles	CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(N3C)C(=CC=C4)OC)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	HMDB0029827
KNApSAcK ID
FooDB ID	FDB001039
DrugBank ID
ChEBI ID
Pubchem Compound ID	11660079
PlantCyc ID
UNPD ID	UNPD100
Coconut ID	CNP0413816
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)	2
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	337.374
Computed dipole moment(dipole)	4.588
Total solvent accessible surface area (SASA)	594.404
Hydrophobic component of SASA (FOSA)	299.105
Hydrophilic component of SASA (FISA)	77.691
Pie component of the SASA (PISA)	217.608
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1051.52
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.0200196
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.841319
Predicted polarizability in cubic angstroms (QPpolrz)	36.722
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.058
Predicted octanol/gas partition coefficient (QPlogPoct)	14.133
Predicted water/gas partition coefficient (QPlogPw)	6.411
Predicted octanol/water partition coefficient (QPlogPo/w)	4.046
Predicted aqueous solubility (QPlogS)	-5.192
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.512
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.137
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1816.16
Predicted brain/blood partition coefficient (QPlogBB)	-0.289
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	942.899
Predicted skin permeability, log Kp (QPlogKp)	-1.993
PM3 calculated ionization potential (IP(ev))	8.05
PM3 calculated electron affinity (EA(eV))	0.476
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.583
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)	61.133
Number of nitrogen and oxygen atoms (#NandO)	5
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
O00206	TLR4	Toll-like receptor 4 (by homology)	T81443	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA
Q92887	CMOAT	Multidrug resistance-associated protein 2	T61792	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
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
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV