2'-Methoxy-1'-hydroxy-beta,psi-caroten-4-one
| Internal ID | d8f87549-f946-447c-ac3c-9bdc6db03fac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H56O3/c1-31(19-14-21-33(3)22-16-24-35(5)26-28-39(44-11)41(9,10)43)17-12-13-18-32(2)20-15-23-34(4)25-27-37-36(6)38(42)29-30-40(37,7)8/h12-28,39,43H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+ |
| InChI Key | JSNJWVUHVVIVLK-FRYALAJISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H56O3 |
| Molecular Weight | 596.90 g/mol |
| Exact Mass | 596.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 10.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.8085 | 80.85% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8265 | 82.65% |
| OATP2B1 inhibitior | - | 0.7141 | 71.41% |
| OATP1B1 inhibitior | + | 0.7599 | 75.99% |
| OATP1B3 inhibitior | + | 0.9637 | 96.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8305 | 83.05% |
| P-glycoprotein substrate | - | 0.7486 | 74.86% |
| CYP3A4 substrate | + | 0.6645 | 66.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.8020 | 80.20% |
| CYP2C9 inhibition | - | 0.8487 | 84.87% |
| CYP2C19 inhibition | - | 0.8367 | 83.67% |
| CYP2D6 inhibition | - | 0.9103 | 91.03% |
| CYP1A2 inhibition | - | 0.8479 | 84.79% |
| CYP2C8 inhibition | - | 0.6539 | 65.39% |
| CYP inhibitory promiscuity | - | 0.9286 | 92.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7914 | 79.14% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.9156 | 91.56% |
| Skin irritation | + | 0.6139 | 61.39% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8279 | 82.79% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5267 | 52.67% |
| skin sensitisation | + | 0.6582 | 65.82% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.7595 | 75.95% |
| Estrogen receptor binding | + | 0.8428 | 84.28% |
| Androgen receptor binding | + | 0.6520 | 65.20% |
| Thyroid receptor binding | + | 0.7270 | 72.70% |
| Glucocorticoid receptor binding | + | 0.7675 | 76.75% |
| Aromatase binding | - | 0.5307 | 53.07% |
| PPAR gamma | + | 0.7743 | 77.43% |
| Honey bee toxicity | - | 0.6940 | 69.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8067 | 80.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.33% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.95% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.29% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.69% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.62% | 94.45% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 87.74% | 91.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.25% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.91% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.70% | 92.68% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.34% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.36% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.31% | 99.23% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.70% | 98.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.55% | 100.00% |
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 | 102508145 |
| LOTUS | LTS0228920 |
| wikiData | Q77510156 |