Compound ID	CDAMM01116
Common name	Isomitraphylline N-oxide
IUPAC name	methyl 1-methyl-9-oxido-2\'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizin-9-ium-6,3\'-1H-indole]-4-carboxylate
Molecular formula	C₂₁H₂₄N₂O₅

Experimental data

Retention time	12.25
Adduct	[M+H]+
Actual mz	385.177
Theoretical mz	385.176
Error	2.92
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5669

Identifiers and class information

Inchi key	DTEXPPFMGPLSPX-CKQZDEODNA-N
Smiles	O=C(OC)C1=COC(C)C2CN3(=O)CCC4(C(=O)NC=5C=CC=CC54)C3CC12
Superclass	Organoheterocyclic compounds
Class	Indolizidines

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00030536
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	23815420
PlantCyc ID
UNPD ID	UNPD116371
Coconut ID	CNP0200104
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)	1
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	384.431
Computed dipole moment(dipole)	1.532
Total solvent accessible surface area (SASA)	620.659
Hydrophobic component of SASA (FOSA)	319.173
Hydrophilic component of SASA (FISA)	122.081
Pie component of the SASA (PISA)	179.405
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1139.73
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	9.2
Free energy of solvation of dipole (dip^2/V)	0.0020593
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.014823
Globularity descriptor (glob)	0.850187
Predicted polarizability in cubic angstroms (QPpolrz)	40.529
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.174
Predicted octanol/gas partition coefficient (QPlogPoct)	19.868
Predicted water/gas partition coefficient (QPlogPw)	13.569
Predicted octanol/water partition coefficient (QPlogPo/w)	1.973
Predicted aqueous solubility (QPlogS)	-2.079
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.962
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.812
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	688.979
Predicted brain/blood partition coefficient (QPlogBB)	-0.623
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	330.727
Predicted skin permeability, log Kp (QPlogKp)	-3.041
PM3 calculated ionization potential (IP(ev))	8.9
PM3 calculated electron affinity (EA(eV))	0.13
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.119
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.297
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)	94.501
Number of nitrogen and oxygen atoms (#NandO)	7
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
P00533	EGFR	Epidermal growth factor receptor erbB1	T59328	SwissTargetPrediction
P16083	NQO2	Quinone reductase 2	T75498	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T59328	DI0030	Angina pectoris	[ICD-11: BA40]	P00533	EGFR
T59328	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00533	EGFR
T59328	DI0095	Colorectal cancer	[ICD-11: 2B91]	P00533	EGFR
T59328	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P00533	EGFR
T59328	DI0220	Ischemia	[ICD-11: 8B10-8B11]	P00533	EGFR
T59328	DI0238	Lung cancer	[ICD-11: 2C25]	P00533	EGFR
T59328	DI0303	Non-small-cell lung cancer	[ICD-11: 2C25]	P00533	EGFR
T59328	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P00533	EGFR
T59328	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P00533	EGFR
T59328	DI0420	Unspecific body region injury	[ICD-11: ND56]	P00533	EGFR
T75498	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P16083	NQO2