Compound ID	CDAMM00754
Common name	Meehanine B
IUPAC name	[6-[4,5-dihydroxy-2-[4-[11-hydroxy-9-(2-methylbutanoyl)-4-oxo-1,5,9-triazacyclotridec-2-yl]phenoxy]-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
Molecular formula	C₄₀H₅₇N₃O₁₄

Experimental data

Retention time	6.44
Adduct	[M+Na]+
Actual mz	826.371
Theoretical mz	826.373
Error	2.56
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6107

Identifiers and class information

Inchi key	QZCPRWHWMRBQQI-UJHQEQPSNA-N
Smiles	O=C(OCC1OC(OC2C(OC3=CC=C(C=C3)C4NCCC(O)CN(C(=O)C(C)CC)CCCNC(=O)C4)OC(C)C(O)C2O)C(O)C(O)C1O)C=5C=CC=CC5
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

Piper retrofractum Vahl

External sources

HMDB ID
KNApSAcK ID	C00047502
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74941553
PlantCyc ID
UNPD ID	UNPD84146
Coconut ID	CNP0106370
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	12
Number of non-conjugated amine groups (#amine)	1
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	2
Number of rotatable bonds (#rotor)	15
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	803.902
Computed dipole moment(dipole)	3.645
Total solvent accessible surface area (SASA)	1170.57
Hydrophobic component of SASA (FOSA)	597.428
Hydrophilic component of SASA (FISA)	297.138
Pie component of the SASA (PISA)	276.006
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2338.24
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	24.05
Free energy of solvation of dipole (dip^2/V)	0.0056832
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0543584
Globularity descriptor (glob)	0.727825
Predicted polarizability in cubic angstroms (QPpolrz)	80.427
Predicted hexadecane/gas partition coefficient (QPlogPC16)	25.966
Predicted octanol/gas partition coefficient (QPlogPoct)	51.04
Predicted water/gas partition coefficient (QPlogPw)	41.104
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.362
Predicted aqueous solubility (QPlogS)	-2.963
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.368
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.23
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.383
Predicted brain/blood partition coefficient (QPlogBB)	-3.682
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.31
Predicted skin permeability, log Kp (QPlogKp)	-6.646
PM3 calculated ionization potential (IP(ev))	9.076
PM3 calculated electron affinity (EA(eV))	0.535
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-1.243
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	54.543
Van der Waals surface area (PSA)	258.475
Number of nitrogen and oxygen atoms (#NandO)	17
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG