Zeaxanthin bis(beta-D-glucoside)
| Internal ID | ab7b1c5b-2aa5-4410-990c-8e6539bbda12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1 |
| InChI Key | DHNSFMNURMJEQV-OIBMWOCGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C52H76O12 |
| Molecular Weight | 893.20 g/mol |
| Exact Mass | 892.53367786 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 16 |
| zeaxanthin bis(beta-D-glucoside) |
| Zeaxanthin-beta-D-diglucoside |
| (all-E,3R,3'R)-zeaxanthin di-beta-D-glucopyranoside |
| (3R,3'R)-3-(beta-D-glucopyranosyloxy)-beta,beta-caroten-3'-yl beta-D-glucopyranoside |
| CHEBI:63067 |
| Q27132354 |
| (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7781 | 77.81% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7937 | 79.37% |
| OATP2B1 inhibitior | + | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.7282 | 72.82% |
| OATP1B3 inhibitior | + | 0.8675 | 86.75% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9931 | 99.31% |
| P-glycoprotein inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein substrate | - | 0.7657 | 76.57% |
| CYP3A4 substrate | + | 0.6569 | 65.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.9628 | 96.28% |
| CYP2C9 inhibition | - | 0.8065 | 80.65% |
| CYP2C19 inhibition | - | 0.8260 | 82.60% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.8912 | 89.12% |
| CYP2C8 inhibition | - | 0.5973 | 59.73% |
| CYP inhibitory promiscuity | - | 0.8577 | 85.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6443 | 64.43% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9014 | 90.14% |
| Skin irritation | - | 0.8275 | 82.75% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.6745 | 67.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8211 | 82.11% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6537 | 65.37% |
| skin sensitisation | - | 0.8316 | 83.16% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7351 | 73.51% |
| Acute Oral Toxicity (c) | III | 0.6481 | 64.81% |
| Estrogen receptor binding | + | 0.8113 | 81.13% |
| Androgen receptor binding | + | 0.7726 | 77.26% |
| Thyroid receptor binding | + | 0.6240 | 62.40% |
| Glucocorticoid receptor binding | + | 0.7625 | 76.25% |
| Aromatase binding | + | 0.5904 | 59.04% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.7294 | 72.94% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7988 | 79.88% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.10% | 91.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.33% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.16% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 85.32% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.04% | 91.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.48% | 97.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.08% | 94.73% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.10% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.65% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.52% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
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.
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| There are no matching plants. |
| PubChem | 10533723 |
| LOTUS | LTS0008136 |
| wikiData | Q27132354 |