Compound ID	CDAMM01489
Common name	2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one
IUPAC name	2,4-dihydroxy-7,8-dimethoxy-1,4-benzoxazin-3-one
Molecular formula	C₁₀H₁₁NO₆

Experimental data

Retention time	5.05
Adduct	[M+Na]+
Actual mz	264.047
Theoretical mz	264.048
Error	4.99
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0725

Identifiers and class information

Inchi key	VBXNJRCPOOQJML-UHFFFAOYNA-N
Smiles	O=C1N(O)C2=CC=C(OC)C(OC)=C2OC1O
Superclass	Organoheterocyclic compounds
Class	Benzoxazines

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0037549
KNApSAcK ID
FooDB ID	FDB016631
DrugBank ID
ChEBI ID
Pubchem Compound ID	11139254
PlantCyc ID
UNPD ID	UNPD88813
Coconut ID	CNP0325959
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)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	241.2
Computed dipole moment(dipole)	1.982
Total solvent accessible surface area (SASA)	426.813
Hydrophobic component of SASA (FOSA)	175.698
Hydrophilic component of SASA (FISA)	153.332
Pie component of the SASA (PISA)	97.784
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	714.329
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	4.2
Free energy of solvation of dipole (dip^2/V)	0.0054972
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.017044
Globularity descriptor (glob)	0.90544
Predicted polarizability in cubic angstroms (QPpolrz)	20.157
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.458
Predicted octanol/gas partition coefficient (QPlogPoct)	12.924
Predicted water/gas partition coefficient (QPlogPw)	9.882
Predicted octanol/water partition coefficient (QPlogPo/w)	0.82
Predicted aqueous solubility (QPlogS)	-1.791
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.968
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.528
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	348.222
Predicted brain/blood partition coefficient (QPlogBB)	-0.985
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	158.18
Predicted skin permeability, log Kp (QPlogKp)	-3.521
PM3 calculated ionization potential (IP(ev))	8.161
PM3 calculated electron affinity (EA(eV))	0.085
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.459
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.239
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)	94.736
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)	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
Q9H4B7	TUBB1	Tubulin beta-1 chain	T84397	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
T84397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9H4B7	TUBB1