Compound ID	CDAMM01013
Common name	Neoherculin
IUPAC name	N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide
Molecular formula	C₁₆H₂₅NO

Experimental data

Retention time	15.54
Adduct	[M+H]+
Actual mz	248.204
Theoretical mz	248.201
Error	9.36
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1849

Identifiers and class information

Inchi key	SBXYHCVXUCYYJT-JRNWQWJGSA-N
Smiles	OC(=NCC(C)C)C=CCCC=CC=CC=CC
Superclass	Organic acids and derivatives
Class	Carboximidic acids and derivatives

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID	HMDB0030955
KNApSAcK ID
FooDB ID	FDB002933
DrugBank ID
ChEBI ID	CHEBI:66166
Pubchem Compound ID	160493
PlantCyc ID
UNPD ID	UNPD115524
Coconut ID	CNP0191997
LipidMAPS ID	LMFA08020167
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)	9
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	247.38
Computed dipole moment(dipole)	4.54
Total solvent accessible surface area (SASA)	650.16
Hydrophobic component of SASA (FOSA)	515.944
Hydrophilic component of SASA (FISA)	49.2
Pie component of the SASA (PISA)	85.016
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1075.59
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	2.5
Free energy of solvation of dipole (dip^2/V)	0.0191662
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0038452
Globularity descriptor (glob)	0.780863
Predicted polarizability in cubic angstroms (QPpolrz)	31.924
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.353
Predicted octanol/gas partition coefficient (QPlogPoct)	12.405
Predicted water/gas partition coefficient (QPlogPw)	4.139
Predicted octanol/water partition coefficient (QPlogPo/w)	4.724
Predicted aqueous solubility (QPlogS)	-5.746
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.209
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.483
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3383.25
Predicted brain/blood partition coefficient (QPlogBB)	-0.517
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1847.13
Predicted skin permeability, log Kp (QPlogKp)	-1.263
PM3 calculated ionization potential (IP(ev))	8.584
PM3 calculated electron affinity (EA(eV))	0.284
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.671
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)	37.317
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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