Compound ID	CDAMM01874
Common name	Ceanothine E
IUPAC name	2-(dimethylamino)-N-[7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
Molecular formula	C₃₄H₄₀N₄O₄

Experimental data

Retention time	3.97
Adduct	[M+H]+
Actual mz	569.315
Theoretical mz	569.312
Error	5.14
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7163

Identifiers and class information

Inchi key	KCFAADIKGBVBFW-VXPUYCOJNA-N
Smiles	OC1=NC=CC=2C=CC(OC(C=3C=CC=CC3)C(N=C(O)C(N(C)C)CC=4C=CC=CC4)C(O)=NC1CC(C)C)=CC2
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

Curcuma longa L.

External sources

HMDB ID	HMDB0029342
KNApSAcK ID
FooDB ID	FDB000403
DrugBank ID
ChEBI ID
Pubchem Compound ID	590638
PlantCyc ID
UNPD ID	UNPD151143
Coconut ID	CNP0275919
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)	2
Number of rotatable bonds (#rotor)	7
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	568.714
Computed dipole moment(dipole)	4.768
Total solvent accessible surface area (SASA)	829.578
Hydrophobic component of SASA (FOSA)	315.536
Hydrophilic component of SASA (FISA)	59.578
Pie component of the SASA (PISA)	454.464
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1702.11
Number of hydrogen bond donors (donorHB)	1.5
Number of hydrogen bond acceptors (accptHB)	8.75
Free energy of solvation of dipole (dip^2/V)	0.0133575
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.012918
Globularity descriptor (glob)	0.831061
Predicted polarizability in cubic angstroms (QPpolrz)	61.81
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.71
Predicted octanol/gas partition coefficient (QPlogPoct)	28.069
Predicted water/gas partition coefficient (QPlogPw)	16.217
Predicted octanol/water partition coefficient (QPlogPo/w)	4.603
Predicted aqueous solubility (QPlogS)	-4.911
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.8
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.41
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	437.852
Predicted brain/blood partition coefficient (QPlogBB)	-0.035
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	356.556
Predicted skin permeability, log Kp (QPlogKp)	-2.407
PM3 calculated ionization potential (IP(ev))	9.028
PM3 calculated electron affinity (EA(eV))	0.137
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	0.561
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.215
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	23.429
Van der Waals surface area (PSA)	92.119
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

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