(2R,6R,2'R,6'R)-decaprenoxanthin
| Internal ID | 6d03b5d3-8759-4e81-bc4b-47698fdf4866 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (E)-4-[5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol |
| SMILES (Canonical) | CC1=CCC(C(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCC(C2(C)C)CC=C(C)CO)C)C)C)(C)C)CC=C(C)CO |
| SMILES (Isomeric) | CC1=CCC(C(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(C(CC=C2C)C/C=C(/CO)\C)(C)C)\C)\C)/C)/C)(C)C)C/C=C(/CO)\C |
| InChI | InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+ |
| InChI Key | FMUTWECJHLYSSS-DXAMSVBWSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C50H72O2 |
| Molecular Weight | 705.10 g/mol |
| Exact Mass | 704.55323154 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 14.50 |
| Atomic LogP (AlogP) | 13.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| (2R,6R,2'R,6'R)-decaprenoxanthin |
| SCHEMBL14837627 |
| (E)-4-[5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-Hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | - | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5025 | 50.25% |
| OATP2B1 inhibitior | + | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.8830 | 88.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7093 | 70.93% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7765 | 77.65% |
| P-glycoprotein substrate | - | 0.6820 | 68.20% |
| CYP3A4 substrate | + | 0.5964 | 59.64% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.6868 | 68.68% |
| CYP2C9 inhibition | - | 0.7691 | 76.91% |
| CYP2C19 inhibition | - | 0.6200 | 62.00% |
| CYP2D6 inhibition | - | 0.8620 | 86.20% |
| CYP1A2 inhibition | - | 0.8167 | 81.67% |
| CYP2C8 inhibition | - | 0.7302 | 73.02% |
| CYP inhibitory promiscuity | + | 0.7187 | 71.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7141 | 71.41% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9056 | 90.56% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.6873 | 68.73% |
| Skin corrosion | - | 0.9077 | 90.77% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9468 | 94.68% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5499 | 54.99% |
| skin sensitisation | - | 0.5631 | 56.31% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4772 | 47.72% |
| Acute Oral Toxicity (c) | III | 0.7607 | 76.07% |
| Estrogen receptor binding | + | 0.8211 | 82.11% |
| Androgen receptor binding | + | 0.6457 | 64.57% |
| Thyroid receptor binding | + | 0.6791 | 67.91% |
| Glucocorticoid receptor binding | + | 0.7383 | 73.83% |
| Aromatase binding | - | 0.5192 | 51.92% |
| PPAR gamma | + | 0.7688 | 76.88% |
| Honey bee toxicity | - | 0.8340 | 83.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 93.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.44% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.62% | 97.79% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.34% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.04% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.49% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.68% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.55% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
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 | 15613507 |
| LOTUS | LTS0116242 |
| wikiData | Q75064155 |