Compound ID	CDAMM02052
Common name	Latoxanthin
IUPAC name	1-[18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Molecular formula	C₄₀H₅₈O₅

Experimental data

Retention time	11.95
Adduct	[M+H]+
Actual mz	619.437
Theoretical mz	619.435
Error	2.62
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.4986

Identifiers and class information

Inchi key	IHFACKVTKFGBBA-YFUVOBOANA-N
Smiles	OC1CC(O)(C)C(O)(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
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00022945
FooDB ID	FDB004670
DrugBank ID
ChEBI ID
Pubchem Compound ID	162892430
PlantCyc ID
UNPD ID	UNPD186761
Coconut ID	CNP0159486
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	618.895
Computed dipole moment(dipole)	2.268
Total solvent accessible surface area (SASA)	1147.92
Hydrophobic component of SASA (FOSA)	892.979
Hydrophilic component of SASA (FISA)	116.679
Pie component of the SASA (PISA)	138.264
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2158.42
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	6.9
Free energy of solvation of dipole (dip^2/V)	0.0023821
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0120217
Globularity descriptor (glob)	0.703628
Predicted polarizability in cubic angstroms (QPpolrz)	68.062
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.98
Predicted octanol/gas partition coefficient (QPlogPoct)	31.45
Predicted water/gas partition coefficient (QPlogPw)	12.239
Predicted octanol/water partition coefficient (QPlogPo/w)	8.704
Predicted aqueous solubility (QPlogS)	-10.534
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.56
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.987
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	775.231
Predicted brain/blood partition coefficient (QPlogBB)	-2.273
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	375.697
Predicted skin permeability, log Kp (QPlogKp)	-1.167
PM3 calculated ionization potential (IP(ev))	7.834
PM3 calculated electron affinity (EA(eV))	0.84
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	1.928
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)	81.887
Number of nitrogen and oxygen atoms (#NandO)	5
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
Q9NS86	LANCL2	LanC-like protein 2	T63207	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63207	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9NS86	LANCL2
T63207	DI0419	Ulcerative colitis	[ICD-11: DD71]	Q9NS86	LANCL2