Zeaxanthin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	3fc56e1a-aed1-4f5d-b6cb-27d064a24d85
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name	(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-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
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
InChI Key	JKQXZKUSFCKOGQ-QAYBQHTQSA-N
Popularity	1,868 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₄₀H₅₆O₂
Molecular Weight	568.90 g/mol
Exact Mass	568.42803102 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	10.90
Atomic LogP (AlogP)	10.55
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	10

Synonyms

Top

144-68-3

Anchovyxanthin

Zeaxanthol

all-trans-Zeaxanthin

Xanthophyll 3

Luteinofta

Optisharp

Zeagold

3R,3'R-Zeaxanthin

(3R,3'R)-beta,beta-Carotene-3,3'-diol

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.7912	79.12%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6198	61.98%
OATP2B1 inhibitior	+	0.5730	57.30%
OATP1B1 inhibitior	+	0.7982	79.82%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9973	99.73%
P-glycoprotein inhibitior	+	0.8086	80.86%
P-glycoprotein substrate	-	0.7814	78.14%
CYP3A4 substrate	+	0.5886	58.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7617	76.17%
CYP3A4 inhibition	-	0.8808	88.08%
CYP2C9 inhibition	-	0.7723	77.23%
CYP2C19 inhibition	+	0.5225	52.25%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.9079	90.79%
CYP2C8 inhibition	-	0.7837	78.37%
CYP inhibitory promiscuity	-	0.6267	62.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7348	73.48%
Carcinogenicity (trinary)	Non-required	0.5753	57.53%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.8937	89.37%
Skin irritation	-	0.6972	69.72%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8987	89.87%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7591	75.91%
skin sensitisation	+	0.8612	86.12%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7620	76.20%
Acute Oral Toxicity (c)	III	0.7696	76.96%
Estrogen receptor binding	+	0.8480	84.80%
Androgen receptor binding	+	0.8697	86.97%
Thyroid receptor binding	+	0.7281	72.81%
Glucocorticoid receptor binding	+	0.8970	89.70%
Aromatase binding	-	0.6023	60.23%
PPAR gamma	+	0.7277	72.77%
Honey bee toxicity	-	0.8473	84.73%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9234	92.34%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.19%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	87.76%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.84%	94.75%
CHEMBL2004	P48443	Retinoid X receptor gamma	85.95%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	84.60%	91.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.75%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.19%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.87%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.14%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.04%	91.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.88%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Anaxagorea crassipetala