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

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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)	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C
SMILES (Isomeric)	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C
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	1,610 references in papers

Physical and Chemical Properties

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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

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144-68-3

Anchovyxanthin

all-trans-Zeaxanthin

Zeaxanthol

Xanthophyll 3

Beta,beta-carotene-3,3'-diol

Luteinofta

Optisharp

Zeagold

3R,3'R-Zeaxanthin

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

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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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

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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

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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