Compound ID	CDAMM01431
Common name	Aralionine A
IUPAC name	N-(7-benzoyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-methylpentanamide
Molecular formula	C₃₄H₃₈N₄O₅

Experimental data

Retention time	3.63
Adduct	[M+H]+
Actual mz	583.3
Theoretical mz	583.291
Error	14.96
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3444

Identifiers and class information

Inchi key	JGTFUPZKTHJDJO-JWQLHTISNA-N
Smiles	O=C1NC=CC=2C=CC(OC(C=3C=CC=CC3)C(NC(=O)C(N(C)C)C(C)CC)C(=O)NC1C(=O)C=4C=CC=CC4)=CC2
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00001994
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:2801
Pubchem Compound ID	575190
PlantCyc ID
UNPD ID	UNPD97934
Coconut ID	CNP0332577
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	7
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	582.698
Computed dipole moment(dipole)	7.076
Total solvent accessible surface area (SASA)	812.137
Hydrophobic component of SASA (FOSA)	282.325
Hydrophilic component of SASA (FISA)	66.812
Pie component of the SASA (PISA)	462.999
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1695.94
Number of hydrogen bond donors (donorHB)	2.25
Number of hydrogen bond acceptors (accptHB)	9.25
Free energy of solvation of dipole (dip^2/V)	0.0295221
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0170846
Globularity descriptor (glob)	0.846856
Predicted polarizability in cubic angstroms (QPpolrz)	61.644
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.865
Predicted octanol/gas partition coefficient (QPlogPoct)	29.716
Predicted water/gas partition coefficient (QPlogPw)	16.311
Predicted octanol/water partition coefficient (QPlogPo/w)	4.865
Predicted aqueous solubility (QPlogS)	-5.133
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.538
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.57
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	550.625
Predicted brain/blood partition coefficient (QPlogBB)	-0.081
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	300.593
Predicted skin permeability, log Kp (QPlogKp)	-2.51
PM3 calculated ionization potential (IP(ev))	8.544
PM3 calculated electron affinity (EA(eV))	0.177
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.773
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.528
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	2.307
Van der Waals surface area (PSA)	109.256
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
P10144	GZMB	Granzyme B	T08298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T08298	DI0029	Aneurysm/dissection	[ICD-11: BD50]	P10144	GZMB