(3S, 3'R)-adonixanthin-beta-D-glucoside
| Internal ID | 7197fa98-05d0-4bf0-9062-7f164e3ce806 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H64O7/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(48)26-45(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)40(49)36(27-46(38,9)10)44-43(52)42(51)41(50)39(28-47)53-44/h11-24,35-36,39,41-44,47-48,50-52H,25-28H2,1-10H3 |
| InChI Key | SAISBEBEOIHPOB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H64O7 |
| Molecular Weight | 729.00 g/mol |
| Exact Mass | 728.46520438 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.82 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| 3-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-2-en-1-one |
| 3-(18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-2,4,4-trimethyl-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)cyclohex-2-en-1-one |
| RefChem:69357 |
| CHEBI:217441 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7904 | 79.04% |
| Caco-2 | - | 0.8502 | 85.02% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8102 | 81.02% |
| OATP2B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.6983 | 69.83% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.7651 | 76.51% |
| P-glycoprotein substrate | - | 0.6311 | 63.11% |
| CYP3A4 substrate | + | 0.6818 | 68.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.8866 | 88.66% |
| CYP2C9 inhibition | - | 0.8108 | 81.08% |
| CYP2C19 inhibition | - | 0.7689 | 76.89% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | - | 0.6259 | 62.59% |
| CYP inhibitory promiscuity | - | 0.8858 | 88.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6827 | 68.27% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7622 | 76.22% |
| Micronuclear | - | 0.7741 | 77.41% |
| Hepatotoxicity | - | 0.5755 | 57.55% |
| skin sensitisation | - | 0.7907 | 79.07% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.8429 | 84.29% |
| Acute Oral Toxicity (c) | III | 0.6066 | 60.66% |
| Estrogen receptor binding | + | 0.8318 | 83.18% |
| Androgen receptor binding | + | 0.7723 | 77.23% |
| Thyroid receptor binding | + | 0.6624 | 66.24% |
| Glucocorticoid receptor binding | + | 0.8011 | 80.11% |
| Aromatase binding | + | 0.5302 | 53.02% |
| PPAR gamma | + | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.7845 | 78.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7882 | 78.82% |
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 | 96.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.12% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.01% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.87% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.07% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.98% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.11% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.20% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.08% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588618 |
| LOTUS | LTS0027192 |
| wikiData | Q104197107 |