Compound ID	CDAMM00192
Common name	2,6-dimethoxy-N-{5,9,16-trimethyl-4-oxo-3-oxa-12-thia-14-azatetracyclo[7.7.0.0?,?.0??,??]hexadeca-11(15),13-dien-13-yl}benzamide
IUPAC name	N-(3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl)-2,6-dimethoxybenzamide
Molecular formula	C₂₅H₃₀N₂O₅S

Experimental data

Retention time	37.18
Adduct	[M+H]+
Actual mz	471.195
Theoretical mz	471.195
Error	0.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3821

Identifiers and class information

Inchi key	ZJHOLCKFUGXOQJ-UHFFFAOYSA-N
Smiles	CC1C2CCC3(CC4=C(C(C3C2OC1=O)C)N=C(S4)NC(=O)C5=C(C=CC=C5OC)OC)C
Superclass	Organoheterocyclic compounds
Class	Naphthofurans

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	3333295
PlantCyc ID
UNPD ID
Coconut ID	CNP0026745
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	470.582
Computed dipole moment(dipole)	11.862
Total solvent accessible surface area (SASA)	784.871
Hydrophobic component of SASA (FOSA)	517.963
Hydrophilic component of SASA (FISA)	102.782
Pie component of the SASA (PISA)	119.788
Weakly polar component of the SASA (WPSA)	44.338
Total solvent accesible volume (volume)	1433.52
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.0981523
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0108298
Globularity descriptor (glob)	0.783374
Predicted polarizability in cubic angstroms (QPpolrz)	49.791
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.761
Predicted octanol/gas partition coefficient (QPlogPoct)	23.796
Predicted water/gas partition coefficient (QPlogPw)	12.092
Predicted octanol/water partition coefficient (QPlogPo/w)	4.286
Predicted aqueous solubility (QPlogS)	-6.863
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.097
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.608
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1050.06
Predicted brain/blood partition coefficient (QPlogBB)	-0.685
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	912.35
Predicted skin permeability, log Kp (QPlogKp)	-2.608
PM3 calculated ionization potential (IP(ev))	8.646
PM3 calculated electron affinity (EA(eV))	0.639
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.621
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	96.018
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5