Compound ID	CDAMM00830
Common name	Zeaxanthin
IUPAC name	4-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
Molecular formula	C₄₀H₅₆O₂

Experimental data

Retention time	16.18
Adduct	[M+K]+
Actual mz	607.393
Theoretical mz	607.391
Error	3.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.364

Identifiers and class information

Inchi key	JKQXZKUSFCKOGQ-FXIIOSPMNA-N
Smiles	OC1CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(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

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0002789
KNApSAcK ID	C00000931
FooDB ID	FDB014726
DrugBank ID
ChEBI ID	CHEBI:27547
Pubchem Compound ID	534748
PlantCyc ID	CPD1F-130
UNPD ID	UNPD131839
Coconut ID	CNP0283320
LipidMAPS ID	LMPR01070013
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)	21
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	568.881
Computed dipole moment(dipole)	2.581
Total solvent accessible surface area (SASA)	1153.03
Hydrophobic component of SASA (FOSA)	932.565
Hydrophilic component of SASA (FISA)	98.762
Pie component of the SASA (PISA)	121.7
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2128.05
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.4
Free energy of solvation of dipole (dip^2/V)	0.0031298
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0041702
Globularity descriptor (glob)	0.693927
Predicted polarizability in cubic angstroms (QPpolrz)	66.689
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.217
Predicted octanol/gas partition coefficient (QPlogPoct)	25.975
Predicted water/gas partition coefficient (QPlogPw)	5.64
Predicted octanol/water partition coefficient (QPlogPo/w)	10.567
Predicted aqueous solubility (QPlogS)	-12.482
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.573
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.065
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1146.42
Predicted brain/blood partition coefficient (QPlogBB)	-2.069
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	573.448
Predicted skin permeability, log Kp (QPlogKp)	-0.895
PM3 calculated ionization potential (IP(ev))	8.212
PM3 calculated electron affinity (EA(eV))	0.749
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	2.806
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)	44.99
Number of nitrogen and oxygen atoms (#NandO)	2
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
P10275	AR	Androgen Receptor	T11211	SwissTargetPrediction
P10276	RARA	Retinoic acid receptor alpha	T94085	SEA
O43174	CYP26A1	Cytochrome P450 26A1	T84634	SEA
P02753	RBP4	Plasma retinol-binding protein	T55703	SEA
P35398	RORA	Nuclear receptor ROR-alpha	T43206	SEA
P28702	RXRB	Retinoid X receptor beta	T60077	SEA
P13631	RARG	Retinoic acid receptor gamma	T82146	SEA
P48443	RXRG	Retinoid X receptor gamma	T46456	SEA
P10826	RARB	Retinoic acid receptor beta	T61657	SEA
Q92753	RORB	Nuclear receptor ROR-beta	T48812	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T11211	DI0005	Acne vulgaris	[ICD-11: ED80]	P10275	AR
T11211	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10275	AR
T11211	DI0021	Alcoholic liver disease	[ICD-11: DB94]	P10275	AR
T11211	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P10275	AR
T11211	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P10275	AR
T11211	DI0145	Female pelvic pain	[ICD-11: GA34]	P10275	AR
T11211	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P10275	AR
T11211	DI0237	Low bone mass disorder	[ICD-11: FB83]	P10275	AR
T11211	DI0247	Mammary tumour	[ICD-11: 2C60-2C6Z]	P10275	AR
T11211	DI0346	Prostate cancer	[ICD-11: 2C82]	P10275	AR
T11211	DI0401	Testicular dysfunction	[ICD-11: 5A81]	P10275	AR
T94085	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10276	RARA
T94085	DI0251	Mature T-cell lymphoma	[ICD-11: 2A90]	P10276	RARA
T84634	DI0314	Oesophagitis	[ICD-11: DA24]	O43174	CYP26A1
T55703	DI0212	Inherited retinal dystrophy	[ICD-11: 9B70]	P02753	RBP4
T43206	DI0235	Liver cancer	[ICD-11: 2C12]	P35398	RORA
T43206	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P35398	RORA
T60077	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P28702	RXRB
T82146	DI0005	Acne vulgaris	[ICD-11: ED80]	P13631	RARG
T82146	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P13631	RARG
T82146	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P13631	RARG
T82146	DI0277	Muscle calcification/ossification	[ICD-11: FB31]	P13631	RARG
T82146	DI0351	Psoriasis	[ICD-11: EA90]	P13631	RARG
T46456	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P48443	RXRG
T46456	DI0232	Light sensitivity impairment	[ICD-11: 9D45]	P48443	RXRG
T61657	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P10826	RARB