Compound ID	CDAMM02703
Common name	9-Methoxymitralactonine
IUPAC name	methyl 8-ethyl-15-methoxy-6-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4,14(19),15,17-hexaene-5-carboxylate
Molecular formula	C₂₂H₂₂N₂O₅

Experimental data

Retention time	3.54
Adduct	[M+H]+
Actual mz	395.161
Theoretical mz	395.16
Error	2.59
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1898

Identifiers and class information

Inchi key	DZKORSWHZPDFEP-ANBDAQEENA-N
Smiles	O=C(OC)C=1C(=O)OC2(C1C=C3C=4NC=5C=CC=C(OC)C5C4CCN3C2)CC
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00035986
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72980188
PlantCyc ID
UNPD ID
Coconut ID	CNP0424242
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	394.426
Computed dipole moment(dipole)	8.101
Total solvent accessible surface area (SASA)	679.089
Hydrophobic component of SASA (FOSA)	398.282
Hydrophilic component of SASA (FISA)	123.23
Pie component of the SASA (PISA)	157.578
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1210.35
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.75
Free energy of solvation of dipole (dip^2/V)	0.0542145
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0099398
Globularity descriptor (glob)	0.808808
Predicted polarizability in cubic angstroms (QPpolrz)	41.863
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.682
Predicted octanol/gas partition coefficient (QPlogPoct)	19.493
Predicted water/gas partition coefficient (QPlogPw)	10.715
Predicted octanol/water partition coefficient (QPlogPo/w)	3.377
Predicted aqueous solubility (QPlogS)	-5.655
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.472
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.377
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	671.913
Predicted brain/blood partition coefficient (QPlogBB)	-0.873
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	321.881
Predicted skin permeability, log Kp (QPlogKp)	-2.947
PM3 calculated ionization potential (IP(ev))	8.236
PM3 calculated electron affinity (EA(eV))	1.247
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	0.445
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)	95.861
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names