4-Ketomyxol
| Internal ID | 85958f7d-3223-4ea0-bac1-7e6b71e460ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O4/c1-29(18-13-20-31(3)21-15-23-33(5)25-27-37(42)40(9,10)44)16-11-12-17-30(2)19-14-22-32(4)24-26-35-34(6)38(43)36(41)28-39(35,7)8/h11-27,36-37,41-42,44H,28H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,29-16+,30-17+,31-20+,32-22+,33-23+/t36-,37-/m0/s1 |
| InChI Key | KNOCSVIWFHUSCQ-ZZQJGDSCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H54O4 |
| Molecular Weight | 598.90 g/mol |
| Exact Mass | 598.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 10.40 |
| Atomic LogP (AlogP) | 8.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| Ketomyxol/ 2'-Hydroxyflexixanthin |
| CHEBI:80184 |
| LMPR01070103 |
| Q27149299 |
| (6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23,24-dihydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.8155 | 81.55% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7631 | 76.31% |
| OATP2B1 inhibitior | - | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | + | 0.9675 | 96.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9964 | 99.64% |
| P-glycoprotein inhibitior | + | 0.7742 | 77.42% |
| P-glycoprotein substrate | - | 0.6920 | 69.20% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.8354 | 83.54% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.8894 | 88.94% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | - | 0.7842 | 78.42% |
| CYP inhibitory promiscuity | - | 0.9364 | 93.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8117 | 81.17% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.5750 | 57.50% |
| Skin corrosion | - | 0.9160 | 91.60% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7976 | 79.76% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7150 | 71.50% |
| skin sensitisation | + | 0.7630 | 76.30% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6266 | 62.66% |
| Acute Oral Toxicity (c) | III | 0.7105 | 71.05% |
| Estrogen receptor binding | + | 0.7947 | 79.47% |
| Androgen receptor binding | + | 0.6694 | 66.94% |
| Thyroid receptor binding | + | 0.7362 | 73.62% |
| Glucocorticoid receptor binding | + | 0.8077 | 80.77% |
| Aromatase binding | - | 0.5271 | 52.71% |
| PPAR gamma | + | 0.7569 | 75.69% |
| Honey bee toxicity | - | 0.7689 | 76.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8817 | 88.17% |
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 | 94.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.12% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 90.20% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 88.51% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.28% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.51% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.76% | 89.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.45% | 91.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.97% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.69% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.92% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.57% | 90.93% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 82.48% | 92.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.26% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.63% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.29% | 95.50% |
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 | 16061238 |
| LOTUS | LTS0026746 |
| wikiData | Q27149299 |