Compound ID	CDAMM01650
Common name	Meehanine D
IUPAC name	[6-[2-[4-(11-acetyloxy-9-benzoyl-4-oxo-1,5,9-triazacyclotridec-2-yl)phenoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
Molecular formula	C₄₄H₅₅N₃O₁₅

Experimental data

Retention time	5.31
Adduct	[M+H]+
Actual mz	866.368
Theoretical mz	866.37
Error	2.28
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3873

Identifiers and class information

Inchi key	HQVBKYXRRGKMLH-QJMJZXDPNA-N
Smiles	O=C(OCC1OC(OC2C(OC3=CC=C(C=C3)C4NCCC(OC(=O)C)CN(C(=O)C=5C=CC=CC5)CCCNC(=O)C4)OC(C)C(O)C2O)C(O)C(O)C1O)C=6C=CC=CC6
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00047504
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74941555
PlantCyc ID
UNPD ID	UNPD149783
Coconut ID	CNP0279356
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)	1
Number of rotatable bonds (#rotor)	14
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	865.93
Computed dipole moment(dipole)	8.658
Total solvent accessible surface area (SASA)	1257.78
Hydrophobic component of SASA (FOSA)	467.542
Hydrophilic component of SASA (FISA)	338.032
Pie component of the SASA (PISA)	452.209
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2465.53
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	24.35
Free energy of solvation of dipole (dip^2/V)	0.030403
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0474208
Globularity descriptor (glob)	0.701724
Predicted polarizability in cubic angstroms (QPpolrz)	87.846
Predicted hexadecane/gas partition coefficient (QPlogPC16)	28.961
Predicted octanol/gas partition coefficient (QPlogPoct)	53.048
Predicted water/gas partition coefficient (QPlogPw)	39.734
Predicted octanol/water partition coefficient (QPlogPo/w)	0.863
Predicted aqueous solubility (QPlogS)	-5.272
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.5
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.867
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.955
Predicted brain/blood partition coefficient (QPlogBB)	-4.458
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.499
Predicted skin permeability, log Kp (QPlogKp)	-6.875
PM3 calculated ionization potential (IP(ev))	9.089
PM3 calculated electron affinity (EA(eV))	0.425
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.706
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)	26.061
Van der Waals surface area (PSA)	271.247
Number of nitrogen and oxygen atoms (#NandO)	18
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names