19'-Butanoyloxyfucoxanthin
| Internal ID | 2a64a3e9-3fb9-4903-8b71-1c2c03c5763e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(2R,4S)-4-acetyloxy-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl]-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H64O8/c1-12-17-41(50)52-31-36(24-25-40-42(6,7)28-38(53-35(5)47)29-44(40,10)51)23-16-21-33(3)19-14-13-18-32(2)20-15-22-34(4)39(49)30-46-43(8,9)26-37(48)27-45(46,11)54-46/h13-16,18-24,37-38,48,51H,12,17,26-31H2,1-11H3/b14-13+,20-15+,21-16+,32-18+,33-19+,34-22+,36-23-/t25?,37-,38-,44+,45+,46-/m0/s1 |
| InChI Key | NEKQVGDUHFTLGS-MFFPCINUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H64O8 |
| Molecular Weight | 745.00 g/mol |
| Exact Mass | 744.46011900 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 9.02 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| LMPR01070059 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | - | 0.8446 | 84.46% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7769 | 77.69% |
| OATP2B1 inhibitior | + | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.7879 | 78.79% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7542 | 75.42% |
| BSEP inhibitior | + | 0.9962 | 99.62% |
| P-glycoprotein inhibitior | + | 0.7942 | 79.42% |
| P-glycoprotein substrate | + | 0.6663 | 66.63% |
| CYP3A4 substrate | + | 0.7252 | 72.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.5274 | 52.74% |
| CYP2C9 inhibition | - | 0.6536 | 65.36% |
| CYP2C19 inhibition | - | 0.7805 | 78.05% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.7873 | 78.73% |
| CYP2C8 inhibition | + | 0.6968 | 69.68% |
| CYP inhibitory promiscuity | - | 0.8624 | 86.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6447 | 64.47% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.5742 | 57.42% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7614 | 76.14% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7801 | 78.01% |
| skin sensitisation | - | 0.7911 | 79.11% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8170 | 81.70% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6903 | 69.03% |
| Acute Oral Toxicity (c) | III | 0.5511 | 55.11% |
| Estrogen receptor binding | + | 0.8362 | 83.62% |
| Androgen receptor binding | + | 0.7338 | 73.38% |
| Thyroid receptor binding | + | 0.6742 | 67.42% |
| Glucocorticoid receptor binding | + | 0.7856 | 78.56% |
| Aromatase binding | + | 0.5884 | 58.84% |
| PPAR gamma | + | 0.7134 | 71.34% |
| Honey bee toxicity | - | 0.6884 | 68.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 98.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.16% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.20% | 98.59% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.83% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.09% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.88% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.84% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.44% | 82.50% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.50% | 91.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.45% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.78% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 95.89% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.99% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.40% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14160128 |
| LOTUS | LTS0085447 |
| wikiData | Q105178011 |