Fritschiellaxanthin/(3S,3'R,6'R)-4-Ketolutein
| Internal ID | 009fdf91-8921-4a88-92de-63b64205e81e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35-,37-/m0/s1 |
| InChI Key | JKMGDISLOMKFOX-HZYGIUPKSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C40H54O3 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 10.70 |
| Atomic LogP (AlogP) | 9.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| Fritschiellaxanthin/ (3S,3'R,6'R)-4-Ketolutein |
| CHEBI:186793 |
| DTXSID601359773 |
| LMPR01070027 |
| Q63409073 |
| (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.8010 | 80.10% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7930 | 79.30% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.7900 | 79.00% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9955 | 99.55% |
| P-glycoprotein inhibitior | + | 0.8004 | 80.04% |
| P-glycoprotein substrate | - | 0.6142 | 61.42% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | - | 0.8421 | 84.21% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.7263 | 72.63% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.9013 | 90.13% |
| CYP2C8 inhibition | - | 0.6611 | 66.11% |
| CYP inhibitory promiscuity | - | 0.7400 | 74.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7928 | 79.28% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.6448 | 64.48% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8433 | 84.33% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7934 | 79.34% |
| skin sensitisation | + | 0.8319 | 83.19% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7379 | 73.79% |
| Acute Oral Toxicity (c) | III | 0.7202 | 72.02% |
| Estrogen receptor binding | + | 0.8194 | 81.94% |
| Androgen receptor binding | + | 0.7150 | 71.50% |
| Thyroid receptor binding | + | 0.7101 | 71.01% |
| Glucocorticoid receptor binding | + | 0.8809 | 88.09% |
| Aromatase binding | - | 0.5055 | 50.55% |
| PPAR gamma | + | 0.7651 | 76.51% |
| Honey bee toxicity | - | 0.7991 | 79.91% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9099 | 90.99% |
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 | 93.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.82% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.65% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.03% | 85.30% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.79% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.20% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.15% | 95.50% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 83.98% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.43% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.19% | 92.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.93% | 89.34% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.32% | 91.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16061194 |
| LOTUS | LTS0227983 |
| wikiData | Q63409073 |