Compound ID	CDAMM01458
Common name	Lactucaxanthin
IUPAC name	4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
Molecular formula	C₄₀H₅₆O₂

Experimental data

Retention time	12.55
Adduct	[M+K]+
Actual mz	607.397
Theoretical mz	607.391
Error	9.95
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.6649

Identifiers and class information

Inchi key	BIPAHAFBQLWRMC-WXECVRDKNA-N
Smiles	OC1C=C(C)C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2C(=CC(O)CC2(C)C)C)C)C)C)C)C(C)(C)C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID	HMDB0112256
KNApSAcK ID	C00003775
FooDB ID	FDB001534
DrugBank ID
ChEBI ID	CHEBI:6357
Pubchem Compound ID	4481257
PlantCyc ID	CPD-7416
UNPD ID	UNPD154862
Coconut ID	CNP0281543
LipidMAPS ID	LMPR01070033
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	19
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	568.881
Computed dipole moment(dipole)	2.233
Total solvent accessible surface area (SASA)	1147.33
Hydrophobic component of SASA (FOSA)	855.187
Hydrophilic component of SASA (FISA)	99.964
Pie component of the SASA (PISA)	192.181
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2116.91
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.4
Free energy of solvation of dipole (dip^2/V)	0.0023564
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0041909
Globularity descriptor (glob)	0.694935
Predicted polarizability in cubic angstroms (QPpolrz)	68.2
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.598
Predicted octanol/gas partition coefficient (QPlogPoct)	26.685
Predicted water/gas partition coefficient (QPlogPw)	6.555
Predicted octanol/water partition coefficient (QPlogPo/w)	10.569
Predicted aqueous solubility (QPlogS)	-12.701
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.573
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.385
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1116.71
Predicted brain/blood partition coefficient (QPlogBB)	-1.962
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	557.4
Predicted skin permeability, log Kp (QPlogKp)	-0.861
PM3 calculated ionization potential (IP(ev))	7.906
PM3 calculated electron affinity (EA(eV))	1.103
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	2.859
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)	44.585
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
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