Compound ID	CDAMM01044
Common name	Neoxanthin
IUPAC name	0
Molecular formula	C₄₀H₅₆O₄

Experimental data

Retention time	17.41
Adduct	[M+K]+
Actual mz	639.39
Theoretical mz	639.381
Error	13.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5414

Identifiers and class information

Inchi key	PGYAYSRVSAJXTE-CLONMANBSA-N
Smiles	OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0003020
KNApSAcK ID	C00003780
FooDB ID	FDB007097
DrugBank ID
ChEBI ID	CHEBI:32446
Pubchem Compound ID	4481261
PlantCyc ID	CPD1F-135
UNPD ID	UNPD121337
Coconut ID	CNP0179769
LipidMAPS ID	LMPR01070290
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	21
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	600.88
Computed dipole moment(dipole)	3.532
Total solvent accessible surface area (SASA)	1132.33
Hydrophobic component of SASA (FOSA)	886.193
Hydrophilic component of SASA (FISA)	107.192
Pie component of the SASA (PISA)	138.947
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2136.11
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	6.15
Free energy of solvation of dipole (dip^2/V)	0.0058396
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0094072
Globularity descriptor (glob)	0.708393
Predicted polarizability in cubic angstroms (QPpolrz)	67.176
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.39
Predicted octanol/gas partition coefficient (QPlogPoct)	29.312
Predicted water/gas partition coefficient (QPlogPw)	9.938
Predicted octanol/water partition coefficient (QPlogPo/w)	9.174
Predicted aqueous solubility (QPlogS)	-10.771
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.685
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.913
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	953.665
Predicted brain/blood partition coefficient (QPlogBB)	-2.126
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	469.98
Predicted skin permeability, log Kp (QPlogKp)	-0.989
PM3 calculated ionization potential (IP(ev))	7.917
PM3 calculated electron affinity (EA(eV))	0.927
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	2.136
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	69.254
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names